2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide

C18H22N6O3 — CID 52948120

IUPAC2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(NC2CCCCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c19-16(25)13-9-5-6-10-14(13)22-17-15(24(26)27)11-20-18(23-17)21-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,19,25)(H2,20,21,22,23)
InChIKeyLMHCNDDDFFHCLQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.36
Rot. Bonds6

About 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide

2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide (PubChem CID 52948120) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
PubChem CID52948120
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(NC2CCCCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c19-16(25)13-9-5-6-10-14(13)22-17-15(24(26)27)11-20-18(23-17)21-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,19,25)(H2,20,21,22,23)
InChIKeyLMHCNDDDFFHCLQ-UHFFFAOYSA-N
XLogP3.36
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474
2-(cyclohexylamino)-4-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 71242271
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
CID 52947076
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
2-(cyclopropylamino)benzamide
CID 119089293
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide (CID 52948120) is 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1nc(NC2CCCCCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide?
The InChIKey is LMHCNDDDFFHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c19-16(25)13-9-5-6-10-14(13)22-17-15(24(26)27)11-20-18(23-17)21-12-7-3-1-2-4-8-12/h5-6,9-12H,1-4,7-8H2,(H2,19,25)(H2,20,21,22,23).
What are the key properties of 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide?
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide has a molecular weight of 370.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 52948120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).