4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine

C20H22ClN7O — CID 22546098

IUPAC4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1N
InChIInChI=1S/C20H22ClN7O/c1-29-16-6-5-14(21)12-15(16)26-19-18(22)20(25-13-24-19)28-10-8-27(9-11-28)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26)
InChIKeyGJPJOLNKVCOOSF-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.19
Rot. Bonds5

About 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22546098) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID22546098
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1N
InChIInChI=1S/C20H22ClN7O/c1-29-16-6-5-14(21)12-15(16)26-19-18(22)20(25-13-24-19)28-10-8-27(9-11-28)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26)
InChIKeyGJPJOLNKVCOOSF-UHFFFAOYSA-N
XLogP3.19
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19145227
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
4-N-(2,5-dimethoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19142781
4-N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137683
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524
N-(5-chloro-2-methoxyphenyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108502327
4-N-(2,5-dichlorophenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137305
N'-[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151703
4-N-(2,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138393
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 22546098) is 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine is COc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is GJPJOLNKVCOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-29-16-6-5-14(21)12-15(16)26-19-18(22)20(25-13-24-19)28-10-8-27(9-11-28)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 411.90 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22546098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).