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'}

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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).