3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide

C18H22ClN5O — CID 122357054

IUPAC3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-12-16(22-17(25)14-5-4-6-15(19)11-14)13(2)21-18(20-12)24-9-7-23(3)8-10-24/h4-6,11H,7-10H2,1-3H3,(H,22,25)
InChIKeyQPUBMNJUDBBPMN-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide

3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide (PubChem CID 122357054) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
PubChem CID122357054
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-12-16(22-17(25)14-5-4-6-15(19)11-14)13(2)21-18(20-12)24-9-7-23(3)8-10-24/h4-6,11H,7-10H2,1-3H3,(H,22,25)
InChIKeyQPUBMNJUDBBPMN-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-2-carboxamide
CID 122357062
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylbenzamide
CID 122357040
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-fluorobenzamide
CID 71807242
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-1-carboxamide
CID 122357164
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 122357285
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-5-methylpyrazine-2-carboxamide
CID 122357284
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
3-chloro-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)benzamide
CID 122355868
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,4-difluorobenzamide
CID 122357088
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122357159
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide (CID 122357054) is 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide is Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The InChIKey is QPUBMNJUDBBPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-12-16(22-17(25)14-5-4-6-15(19)11-14)13(2)21-18(20-12)24-9-7-23(3)8-10-24/h4-6,11H,7-10H2,1-3H3,(H,22,25).
What are the key properties of 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide has a molecular weight of 359.86 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 122357054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).