4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

C16H20N6O2 — CID 22528043

IUPAC4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccnc2)ncnc1NC1CCCCCC1
InChIInChI=1S/C16H20N6O2/c23-22(24)14-15(20-12-6-3-1-2-4-7-12)18-11-19-16(14)21-13-8-5-9-17-10-13/h5,8-12H,1-4,6-7H2,(H2,18,19,20,21)
InChIKeyNLQXBJBLUAQMNS-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.66
Rot. Bonds5

About 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (PubChem CID 22528043) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
PubChem CID22528043
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccnc2)ncnc1NC1CCCCCC1
InChIInChI=1S/C16H20N6O2/c23-22(24)14-15(20-12-6-3-1-2-4-7-12)18-11-19-16(14)21-13-8-5-9-17-10-13/h5,8-12H,1-4,6-7H2,(H2,18,19,20,21)
InChIKeyNLQXBJBLUAQMNS-UHFFFAOYSA-N
XLogP3.66
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

4-N-cyclopentyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528038
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22527942
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530998
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
N-cyclopentyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526883

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (CID 22528043) is 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cccnc2)ncnc1NC1CCCCCC1.
What is the InChIKey of 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The InChIKey is NLQXBJBLUAQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-22(24)14-15(20-12-6-3-1-2-4-7-12)18-11-19-16(14)21-13-8-5-9-17-10-13/h5,8-12H,1-4,6-7H2,(H2,18,19,20,21).
What are the key properties of 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine has a molecular weight of 328.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22528043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).