N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine

C29H30ClN5O — CID 172970891

IUPACN-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccc(Cl)cc3C)cc(N3CCN(C)C(c4ccccc4)C3)n2)c1
InChIInChI=1S/C29H30ClN5O/c1-20-16-23(30)12-13-25(20)31-27-18-28(33-29(32-27)22-10-7-11-24(17-22)36-3)35-15-14-34(2)26(19-35)21-8-5-4-6-9-21/h4-13,16-18,26H,14-15,19H2,1-3H3,(H,31,32,33)
InChIKeyKSUFWJVVALPVIY-UHFFFAOYSA-N
MW500.05 g/mol
LogP6.35
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 172970891) has the molecular formula C29H30ClN5O and a molecular weight of 500.05 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID172970891
Molecular FormulaC29H30ClN5O
Molecular Weight500.05 g/mol
Exact Mass499.21
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccc(Cl)cc3C)cc(N3CCN(C)C(c4ccccc4)C3)n2)c1
InChIInChI=1S/C29H30ClN5O/c1-20-16-23(30)12-13-25(20)31-27-18-28(33-29(32-27)22-10-7-11-24(17-22)36-3)35-15-14-34(2)26(19-35)21-8-5-4-6-9-21/h4-13,16-18,26H,14-15,19H2,1-3H3,(H,31,32,33)
InChIKeyKSUFWJVVALPVIY-UHFFFAOYSA-N
XLogP6.35
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-3-(4-methyl-3-phenylpiperazin-1-yl)-1,2,4-triazine
CID 45238719
N-(2,4-dimethoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880580
6-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 112881049
N-(2,5-dimethoxyphenyl)-2-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112880134
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880967
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880936
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
CID 112880896
N-[5-(4-chloro-2-methylanilino)-2-pyridinyl]-3-methoxybenzamide
CID 113033566
4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880669
N-(4-chloro-2-methylphenyl)-4-methoxy-2-methylaniline
CID 139611066
(2S)-N-(2,4-dichlorophenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 93100941

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 172970891) is N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine is COc1cccc(-c2nc(Nc3ccc(Cl)cc3C)cc(N3CCN(C)C(c4ccccc4)C3)n2)c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is KSUFWJVVALPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O/c1-20-16-23(30)12-13-25(20)31-27-18-28(33-29(32-27)22-10-7-11-24(17-22)36-3)35-15-14-34(2)26(19-35)21-8-5-4-6-9-21/h4-13,16-18,26H,14-15,19H2,1-3H3,(H,31,32,33).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 500.05 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 172970891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).