3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C19H18N6O2S — CID 55751578

IUPAC3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Cn3cncn3)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C19H18N6O2S/c1-12-15-18(22-11-24(2)19(15)27)28-16(12)17(26)21-7-13-4-3-5-14(6-13)8-25-10-20-9-23-25/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)
InChIKeyIAXXAUVNKUCIEG-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.87
Rot. Bonds5

About 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55751578) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55751578
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Cn3cncn3)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C19H18N6O2S/c1-12-15-18(22-11-24(2)19(15)27)28-16(12)17(26)21-7-13-4-3-5-14(6-13)8-25-10-20-9-23-25/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)
InChIKeyIAXXAUVNKUCIEG-UHFFFAOYSA-N
XLogP1.87
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55751519
N-[2-(furan-2-yl)-2-hydroxyethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110889150
3-ethyl-5-methyl-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23911712
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3,5-dimethyl-4-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 134000780
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55746035
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 77082254
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 56815944
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 55751578) is 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cccc(Cn3cncn3)c2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IAXXAUVNKUCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12-15-18(22-11-24(2)19(15)27)28-16(12)17(26)21-7-13-4-3-5-14(6-13)8-25-10-20-9-23-25/h3-6,9-11H,7-8H2,1-2H3,(H,21,26).
What are the key properties of 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55751578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).