2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide

C14H23N7O3 — CID 154457711

IUPAC2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide
SMILESCN(C(=O)CN)c1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C14H23N7O3/c1-20(12(22)6-15)14-18-8-11(21(23)24)13(19-14)17-7-9-2-4-10(16)5-3-9/h8-10H,2-7,15-16H2,1H3,(H,17,18,19)
InChIKeyMSBFRGWOOGOJNQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.24
Rot. Bonds6

About 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide

2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide (PubChem CID 154457711) has the molecular formula C14H23N7O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide
PubChem CID154457711
Molecular FormulaC14H23N7O3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Name2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide
SMILESCN(C(=O)CN)c1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C14H23N7O3/c1-20(12(22)6-15)14-18-8-11(21(23)24)13(19-14)17-7-9-2-4-10(16)5-3-9/h8-10H,2-7,15-16H2,1H3,(H,17,18,19)
InChIKeyMSBFRGWOOGOJNQ-UHFFFAOYSA-N
XLogP0.24
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-nitropyrimidin-4-amine
CID 142928201
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 59845667
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59845661
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
2-[[[6-[(4-aminocyclohexyl)methylamino]-5-nitro-2-pyridinyl]amino]methyl]phenol
CID 70833834
6-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitropyridin-2-amine
CID 63549781
N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid
CID 175490829
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide (CID 154457711) is 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide is CN(C(=O)CN)c1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.
What is the InChIKey of 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide?
The InChIKey is MSBFRGWOOGOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O3/c1-20(12(22)6-15)14-18-8-11(21(23)24)13(19-14)17-7-9-2-4-10(16)5-3-9/h8-10H,2-7,15-16H2,1H3,(H,17,18,19).
What are the key properties of 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide?
2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide has a molecular weight of 337.38 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 154457711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).