N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C16H20ClN5O — CID 99968425

IUPACN-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1Cl
InChIInChI=1S/C16H20ClN5O/c1-21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-12-3-4-14(23-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyPBXFFAVGSWIOMK-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.63
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 99968425) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID99968425
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1Cl
InChIInChI=1S/C16H20ClN5O/c1-21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-12-3-4-14(23-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyPBXFFAVGSWIOMK-UHFFFAOYSA-N
XLogP2.63
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856502
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
N-(4-butylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968434
N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)pteridin-4-amine
CID 171653777
6-N-(3-chloro-4-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866035

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 99968425) is N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is COc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is PBXFFAVGSWIOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-12-3-4-14(23-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 333.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 99968425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).