4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine

C17H21ClN4O — CID 22545500

IUPAC4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(OC2CCCCC2)c1N
InChIInChI=1S/C17H21ClN4O/c1-11-13(18)8-5-9-14(11)22-16-15(19)17(21-10-20-16)23-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,19H2,1H3,(H,20,21,22)
InChIKeyKPUSNCZKICQWPU-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.48
Rot. Bonds4

About 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine

4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine (PubChem CID 22545500) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine
PubChem CID22545500
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(OC2CCCCC2)c1N
InChIInChI=1S/C17H21ClN4O/c1-11-13(18)8-5-9-14(11)22-16-15(19)17(21-10-20-16)23-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,19H2,1H3,(H,20,21,22)
InChIKeyKPUSNCZKICQWPU-UHFFFAOYSA-N
XLogP4.48
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-chloro-2-methylphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 22545486
6-cyclohexyloxy-4-N-(3,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 22546948
4-N-[(2-chlorophenyl)methyl]-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19154177
4-N-(3-chloro-2-methylphenyl)-6-naphthalen-1-yloxypyrimidine-4,5-diamine
CID 22541350
6-cyclohexyloxy-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150062
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545302
6-N-(2-chlorophenyl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19143159
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
N-(3-chloro-2-methylphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80928095
6-N-(3-chloro-2-methylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 22545479
4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22545332

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine (CID 22545500) is 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine is Cc1c(Cl)cccc1Nc1ncnc(OC2CCCCC2)c1N.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine?
The InChIKey is KPUSNCZKICQWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-13(18)8-5-9-14(11)22-16-15(19)17(21-10-20-16)23-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,19H2,1H3,(H,20,21,22).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine?
4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine has a molecular weight of 332.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine is sourced from PubChem (CID 22545500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).