4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C16H17Cl2N5O2 — CID 23487762

IUPAC4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1NC1CCCCC1
InChIInChI=1S/C16H17Cl2N5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyBMEJVXIBFSWKSW-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.18
Rot. Bonds5

About 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23487762) has the molecular formula C16H17Cl2N5O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23487762
Molecular FormulaC16H17Cl2N5O2
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC Name4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1NC1CCCCC1
InChIInChI=1S/C16H17Cl2N5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyBMEJVXIBFSWKSW-UHFFFAOYSA-N
XLogP5.18
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 55.18
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

4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
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
4-N-cycloheptyl-6-N-(2,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19149860
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
4-N-cyclopentyl-6-N-(2,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19149855
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172
6-(2-tert-butylhydrazinyl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22534157
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23487762) is 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1NC1CCCCC1.
What is the InChIKey of 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BMEJVXIBFSWKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22).
What are the key properties of 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 382.25 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).