4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C20H27N5O2 — CID 23486634

IUPAC4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O2/c1-14(2)15-9-11-17(12-10-15)24-20-18(25(26)27)19(21-13-22-20)23-16-7-5-3-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyPWWFHZJJNLVMTJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.39
Rot. Bonds6

About 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 23486634) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID23486634
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O2/c1-14(2)15-9-11-17(12-10-15)24-20-18(25(26)27)19(21-13-22-20)23-16-7-5-3-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyPWWFHZJJNLVMTJ-UHFFFAOYSA-N
XLogP5.39
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.39
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-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-cycloheptyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528043
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
N-cyclopentyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526883
4-N-cyclopentyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528038
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

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 23486634) is 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is PWWFHZJJNLVMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14(2)15-9-11-17(12-10-15)24-20-18(25(26)27)19(21-13-22-20)23-16-7-5-3-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 369.47 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).