6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

C20H27N5O3 — CID 23487704

IUPAC6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O3/c1-2-3-13-28-17-11-9-16(10-12-17)24-20-18(25(26)27)19(21-14-22-20)23-15-7-5-4-6-8-15/h9-12,14-15H,2-8,13H2,1H3,(H2,21,22,23,24)
InChIKeyDWYPRSHJGHKPOK-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.05
Rot. Bonds9

About 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487704) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487704
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O3/c1-2-3-13-28-17-11-9-16(10-12-17)24-20-18(25(26)27)19(21-14-22-20)23-15-7-5-4-6-8-15/h9-12,14-15H,2-8,13H2,1H3,(H2,21,22,23,24)
InChIKeyDWYPRSHJGHKPOK-UHFFFAOYSA-N
XLogP5.05
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine 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-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23495092
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 19143097
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23495159
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (CID 23487704) is 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is DWYPRSHJGHKPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-2-3-13-28-17-11-9-16(10-12-17)24-20-18(25(26)27)19(21-14-22-20)23-15-7-5-4-6-8-15/h9-12,14-15H,2-8,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 385.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).