5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

C22H26N6OS — CID 58974800

IUPAC5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27)
InChIKeyGCEBGUNLHLTBFG-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.80
Rot. Bonds6

About 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58974800) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58974800
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27)
InChIKeyGCEBGUNLHLTBFG-UHFFFAOYSA-N
XLogP4.80
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (CID 58974800) is 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1.
What is the InChIKey of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GCEBGUNLHLTBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27).
What are the key properties of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).