4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine

C12H13ClN4O — CID 80763406

IUPAC4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2C)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-7-11(14)15-6-16-12(7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyQVMCAHDMXRYGDU-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.77
Rot. Bonds3

About 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine

4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine (PubChem CID 80763406) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
PubChem CID80763406
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2C)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-7-11(14)15-6-16-12(7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyQVMCAHDMXRYGDU-UHFFFAOYSA-N
XLogP2.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-methoxyphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 107623693
4-N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80976999
4-N-(3-chloro-4-methoxyphenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80763195
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
3-bromo-2-N-(3-chloro-4-methoxyphenyl)pyridine-2,5-diamine
CID 79531691
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
4-N-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107623592
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
4-N-(3-chloro-4-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55233537
5-chloro-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 114049792
4-N-(3-chloro-4-methylphenyl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546746
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine (CID 80763406) is 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(N)c2C)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine?
The InChIKey is QVMCAHDMXRYGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7-11(14)15-6-16-12(7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine?
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine has a molecular weight of 264.72 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80763406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).