4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

C16H19N5O2 — CID 22531987

IUPAC4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-11-6-2-5-9-13(11)20-16-14(21(22)23)15(17-10-18-16)19-12-7-3-4-8-12/h2,5-6,9-10,12H,3-4,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyKAIHCHHLMDPRPG-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.79
Rot. Bonds5

About 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531987) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531987
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-11-6-2-5-9-13(11)20-16-14(21(22)23)15(17-10-18-16)19-12-7-3-4-8-12/h2,5-6,9-10,12H,3-4,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyKAIHCHHLMDPRPG-UHFFFAOYSA-N
XLogP3.79
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530998
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
4-N-cyclopentyl-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480950
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
4-N-cyclopentyl-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538262
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22531987) is 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccccc1Nc1ncnc(NC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KAIHCHHLMDPRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-6-2-5-9-13(11)20-16-14(21(22)23)15(17-10-18-16)19-12-7-3-4-8-12/h2,5-6,9-10,12H,3-4,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 313.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).