4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

C20H23N7OS — CID 56700117

IUPAC4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)c1
InChIInChI=1S/C20H23N7OS/c1-15-22-18(13-19(23-15)27-7-6-21-14-27)25-8-10-26(11-9-25)20(28)24-16-4-3-5-17(12-16)29-2/h3-7,12-14H,8-11H2,1-2H3,(H,24,28)
InChIKeyXZXNBEYOBBGHFJ-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.05
Rot. Bonds4

About 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide

4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 56700117) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID56700117
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)c1
InChIInChI=1S/C20H23N7OS/c1-15-22-18(13-19(23-15)27-7-6-21-14-27)25-8-10-26(11-9-25)20(28)24-16-4-3-5-17(12-16)29-2/h3-7,12-14H,8-11H2,1-2H3,(H,24,28)
InChIKeyXZXNBEYOBBGHFJ-UHFFFAOYSA-N
XLogP3.05
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944892
N-(3-fluoro-4-methylphenyl)-4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47000911
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 56700336
4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 122350283
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 122338681
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122338684
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 53047696
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274
(3-fluorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700227
(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338611
2-(2-fluorophenyl)-1-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122338526
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299

Frequently Asked Questions

What is the IUPAC name of 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide (CID 56700117) is 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1cccc(NC(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)c1.
What is the InChIKey of 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is XZXNBEYOBBGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-15-22-18(13-19(23-15)27-7-6-21-14-27)25-8-10-26(11-9-25)20(28)24-16-4-3-5-17(12-16)29-2/h3-7,12-14H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide?
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56700117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).