4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine

C16H22ClN5O — CID 112857539

IUPAC4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(NCCN(C)C)ncn1
InChIInChI=1S/C16H22ClN5O/c1-11-7-13(14(23-4)8-12(11)17)21-16-9-15(19-10-20-16)18-5-6-22(2)3/h7-10H,5-6H2,1-4H3,(H2,18,19,20,21)
InChIKeyVCUFFNUHFSGINA-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.16
Rot. Bonds7

About 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine

4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine (PubChem CID 112857539) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
PubChem CID112857539
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(NCCN(C)C)ncn1
InChIInChI=1S/C16H22ClN5O/c1-11-7-13(14(23-4)8-12(11)17)21-16-9-15(19-10-20-16)18-5-6-22(2)3/h7-10H,5-6H2,1-4H3,(H2,18,19,20,21)
InChIKeyVCUFFNUHFSGINA-UHFFFAOYSA-N
XLogP3.16
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-pentylpyrimidine-4,6-diamine
CID 112864177
6-N-benzyl-4-N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112858867
6-N-[2-(dimethylamino)ethyl]-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112857443
6-N-[2-(dimethylamino)ethyl]-4-N-(2,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857450
4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859540
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861907
N-(6-methoxypyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 66325776
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylpyridine-2,5-diamine
CID 79021315
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798
N',N'-dimethyl-N-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
CID 61225693
6-N-[3-(dimethylamino)propyl]-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 112857808

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine (CID 112857539) is 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine is COc1cc(Cl)c(C)cc1Nc1cc(NCCN(C)C)ncn1.
What is the InChIKey of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine?
The InChIKey is VCUFFNUHFSGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-11-7-13(14(23-4)8-12(11)17)21-16-9-15(19-10-20-16)18-5-6-22(2)3/h7-10H,5-6H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine?
4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine has a molecular weight of 335.84 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112857539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).