N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide

C25H26FN7O — CID 16584833

IUPACN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
SMILESCNc1ccccc1C(=O)N/C(=N/CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C25H26FN7O/c1-15-12-16(2)31-25(30-15)33-24(32-23(34)19-6-4-5-7-21(19)27-3)28-11-10-17-14-29-22-9-8-18(26)13-20(17)22/h4-9,12-14,27,29H,10-11H2,1-3H3,(H2,28,30,31,32,33,34)
InChIKeyNMNBRVMMHFTFFU-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.20
Rot. Bonds6

About N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide (PubChem CID 16584833) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
PubChem CID16584833
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
SMILESCNc1ccccc1C(=O)N/C(=N/CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C25H26FN7O/c1-15-12-16(2)31-25(30-15)33-24(32-23(34)19-6-4-5-7-21(19)27-3)28-11-10-17-14-29-22-9-8-18(26)13-20(17)22/h4-9,12-14,27,29H,10-11H2,1-3H3,(H2,28,30,31,32,33,34)
InChIKeyNMNBRVMMHFTFFU-UHFFFAOYSA-N
XLogP4.20
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
CID 27818581
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
CID 16583845
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
CID 17090112
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090088
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
CID 4873857
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895

Frequently Asked Questions

What is the IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide?
The IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide (CID 16584833) is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide.
What is the SMILES notation for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide?
The canonical SMILES for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide is CNc1ccccc1C(=O)N/C(=N/CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide?
The InChIKey is NMNBRVMMHFTFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-15-12-16(2)31-25(30-15)33-24(32-23(34)19-6-4-5-7-21(19)27-3)28-11-10-17-14-29-22-9-8-18(26)13-20(17)22/h4-9,12-14,27,29H,10-11H2,1-3H3,(H2,28,30,31,32,33,34).
What are the key properties of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide?
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide has a molecular weight of 459.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide is sourced from PubChem (CID 16584833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).