N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine

C16H17ClN4O2 — CID 155102558

IUPACN-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccccc1)C1CCCC1
InChIInChI=1S/C16H17ClN4O2/c17-16-18-10-14(21(22)23)15(19-16)20(13-8-4-5-9-13)11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2
InChIKeyKWBHPNVKXCAHJC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.99
Rot. Bonds5

About N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine

N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine (PubChem CID 155102558) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
PubChem CID155102558
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccccc1)C1CCCC1
InChIInChI=1S/C16H17ClN4O2/c17-16-18-10-14(21(22)23)15(19-16)20(13-8-4-5-9-13)11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2
InChIKeyKWBHPNVKXCAHJC-UHFFFAOYSA-N
XLogP3.99
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-N-cyclopentyl-N-(2,2-difluoroethyl)-5-nitropyrimidin-4-amine
CID 88911350
N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine
CID 87984287
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid
CID 150333085
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid
CID 175275372
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate
CID 87619349
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
CID 167462930
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
CID 87555928
2-chloro-N-cyclopentyl-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
CID 86667882
N-benzyl-6-chloro-N-cyclohexylpyrazin-2-amine
CID 10380151
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
CID 87556169
2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate
CID 150615098

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine (CID 155102558) is N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccccc1)C1CCCC1.
What is the InChIKey of N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The InChIKey is KWBHPNVKXCAHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-16-18-10-14(21(22)23)15(19-16)20(13-8-4-5-9-13)11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2.
What are the key properties of N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine has a molecular weight of 332.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 155102558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).