4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

C80H72N24O8 — CID 157219277

IUPAC4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESCc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2c(c1)ncn2-c1ccnc(N[C@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2ncn(-c3ccnc(N[C@@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1.Cc1ccc2ncn(-c3ccnc(N[C@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1
InChIInChI=1S/4C20H18N6O2/c2*1-13-6-7-18-17(10-13)22-12-25(18)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28;2*1-13-6-7-17-18(10-13)25(12-22-17)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28/h4*3-12,14H,1-2H3,(H,21,23,24)/t4*14-/m1010/s1
InChIKeyASUFMRLMRVLRIG-MUOJINLPSA-N
MW1497.62 g/mol
LogP16.82
Rot. Bonds20

About 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (PubChem CID 157219277) has the molecular formula C80H72N24O8 and a molecular weight of 1497.62 g/mol. Its IUPAC name is 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
PubChem CID157219277
Molecular FormulaC80H72N24O8
Molecular Weight1497.62 g/mol
Exact Mass1496.60
IUPAC Name4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESCc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2c(c1)ncn2-c1ccnc(N[C@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2ncn(-c3ccnc(N[C@@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1.Cc1ccc2ncn(-c3ccnc(N[C@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1
InChIInChI=1S/4C20H18N6O2/c2*1-13-6-7-18-17(10-13)22-12-25(18)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28;2*1-13-6-7-17-18(10-13)25(12-22-17)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28/h4*3-12,14H,1-2H3,(H,21,23,24)/t4*14-/m1010/s1
InChIKeyASUFMRLMRVLRIG-MUOJINLPSA-N
XLogP16.82
TPSA395.08 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.62
LogP ≤ 516.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine with MolForge

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Related Compounds

(S)-4-(1H-benzo[d]imidazol-1-yl)-N-(1-(3-nitrophenyl)ethyl)pyrimidin-2-amine
CID 45486771
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine
CID 118859715
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 118859716
N-[5-[[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859770
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859795
N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859930
N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860061
N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860062
N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860090
N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860207
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperidin-4-ylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 118860226
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 118860243

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (CID 157219277) is 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is Cc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2c(c1)ncn2-c1ccnc(N[C@H](C)c2cccc([N+](=O)[O-])c2)n1.Cc1ccc2ncn(-c3ccnc(N[C@@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1.Cc1ccc2ncn(-c3ccnc(N[C@H](C)c4cccc([N+](=O)[O-])c4)n3)c2c1.
What is the InChIKey of 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is ASUFMRLMRVLRIG-MUOJINLPSA-N. The full InChI is InChI=1S/4C20H18N6O2/c2*1-13-6-7-18-17(10-13)22-12-25(18)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28;2*1-13-6-7-17-18(10-13)25(12-22-17)19-8-9-21-20(24-19)23-14(2)15-4-3-5-16(11-15)26(27)28/h4*3-12,14H,1-2H3,(H,21,23,24)/t4*14-/m1010/s1.
What are the key properties of 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine has a molecular weight of 1497.62 g/mol, XLogP of 16.82, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(5-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine;4-(6-methylbenzimidazol-1-yl)-N-[(1R)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 157219277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).