4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

C25H29N5OS — CID 42802788

IUPAC4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C)cc4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C25H29N5OS/c1-17-5-7-20(8-6-17)23-26-19(3)18(2)24(28-23)29-13-15-30(16-14-29)25(31)27-21-9-11-22(32-4)12-10-21/h5-12H,13-16H2,1-4H3,(H,27,31)
InChIKeyAGWVCSYHFLCZBN-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.14
Rot. Bonds4

About 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 42802788) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID42802788
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C)cc4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C25H29N5OS/c1-17-5-7-20(8-6-17)23-26-19(3)18(2)24(28-23)29-13-15-30(16-14-29)25(31)27-21-9-11-22(32-4)12-10-21/h5-12H,13-16H2,1-4H3,(H,27,31)
InChIKeyAGWVCSYHFLCZBN-UHFFFAOYSA-N
XLogP5.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 24718661
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
1-N-methyl-4-N-(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 23990210
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334278
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122334859
4-(2-phenylquinazolin-4-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 24720206
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
4-[(3-methyl-2-pyridinyl)methyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 72868148
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (CID 42802788) is 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C)cc4)nc(C)c3C)CC2)cc1.
What is the InChIKey of 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is AGWVCSYHFLCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17-5-7-20(8-6-17)23-26-19(3)18(2)24(28-23)29-13-15-30(16-14-29)25(31)27-21-9-11-22(32-4)12-10-21/h5-12H,13-16H2,1-4H3,(H,27,31).
What are the key properties of 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42802788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).