5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine

C22H24ClN5O — CID 177118014

IUPAC5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine
SMILESCOc1cc(N2CCNCC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C22H24ClN5O/c1-29-20-14-18(28-11-9-24-10-12-28)8-7-16(20)13-21-25-15-19(23)22(27-21)26-17-5-3-2-4-6-17/h2-8,14-15,24H,9-13H2,1H3,(H,25,26,27)
InChIKeyZXJXUQGPRCABMK-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.88
Rot. Bonds6

About 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine

5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine (PubChem CID 177118014) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine
PubChem CID177118014
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine
SMILESCOc1cc(N2CCNCC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C22H24ClN5O/c1-29-20-14-18(28-11-9-24-10-12-28)8-7-16(20)13-21-25-15-19(23)22(27-21)26-17-5-3-2-4-6-17/h2-8,14-15,24H,9-13H2,1H3,(H,25,26,27)
InChIKeyZXJXUQGPRCABMK-UHFFFAOYSA-N
XLogP3.88
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
CID 177118033
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276
ethane;1-(4-ethyl-3-methoxyphenyl)piperazine
CID 176935078
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide
CID 58235750

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine?
The IUPAC name of 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine (CID 177118014) is 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine is COc1cc(N2CCNCC2)ccc1Cc1ncc(Cl)c(Nc2ccccc2)n1.
What is the InChIKey of 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine?
The InChIKey is ZXJXUQGPRCABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-29-20-14-18(28-11-9-24-10-12-28)8-7-16(20)13-21-25-15-19(23)22(27-21)26-17-5-3-2-4-6-17/h2-8,14-15,24H,9-13H2,1H3,(H,25,26,27).
What are the key properties of 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine?
5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine has a molecular weight of 409.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 177118014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).