N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide

C23H24ClN5O3 — CID 155532047

IUPACN-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cnc(N4CCN(C)CC4)nc3)cc2O)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-28-7-9-29(10-8-28)23-25-13-16(14-26-23)15-3-5-18(20(30)11-15)22(31)27-17-4-6-21(32-2)19(24)12-17/h3-6,11-14,30H,7-10H2,1-2H3,(H,27,31)
InChIKeyGEGWQCRSFUFYAJ-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.52
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide

N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide (PubChem CID 155532047) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
PubChem CID155532047
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cnc(N4CCN(C)CC4)nc3)cc2O)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-28-7-9-29(10-8-28)23-25-13-16(14-26-23)15-3-5-18(20(30)11-15)22(31)27-17-4-6-21(32-2)19(24)12-17/h3-6,11-14,30H,7-10H2,1-2H3,(H,27,31)
InChIKeyGEGWQCRSFUFYAJ-UHFFFAOYSA-N
XLogP3.52
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968122
N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine
CID 155560034
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501278
N-(3-chloro-4-methoxyphenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264466
5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53164660
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968886
2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967930
6-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 109155138
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253974
N-(3-chloro-4-methoxyphenyl)-5-morpholin-4-ylpyridine-2-carboxamide
CID 109184851
N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968425

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide (CID 155532047) is N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cnc(N4CCN(C)CC4)nc3)cc2O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The InChIKey is GEGWQCRSFUFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-28-7-9-29(10-8-28)23-25-13-16(14-26-23)15-3-5-18(20(30)11-15)22(31)27-17-4-6-21(32-2)19(24)12-17/h3-6,11-14,30H,7-10H2,1-2H3,(H,27,31).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide has a molecular weight of 453.93 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 155532047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).