N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H23N3O3S — CID 51064695

IUPACN-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1sc2ncn(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C21H23N3O3S/c1-12-6-4-7-13(2)17(12)23-19(25)18-14(3)16-20(28-18)22-11-24(21(16)26)10-15-8-5-9-27-15/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,23,25)
InChIKeyTXMZHXSFJJTYMU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.81
Rot. Bonds4

About N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 51064695) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID51064695
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1sc2ncn(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C21H23N3O3S/c1-12-6-4-7-13(2)17(12)23-19(25)18-14(3)16-20(28-18)22-11-24(21(16)26)10-15-8-5-9-27-15/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,23,25)
InChIKeyTXMZHXSFJJTYMU-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550
N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 96564822
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479870
N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 100829706
5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 110278097
5-methyl-3-[(5-methyloxolan-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 103135274
N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
11-(2-methylbenzoyl)-4-[[(2R)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7494914
3,5-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26691237
N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3420294
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 51064695) is N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(C)c1NC(=O)c1sc2ncn(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TXMZHXSFJJTYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-6-4-7-13(2)17(12)23-19(25)18-14(3)16-20(28-18)22-11-24(21(16)26)10-15-8-5-9-27-15/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,23,25).
What are the key properties of N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).