2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C22H25N5O3S — CID 112770352

IUPAC2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc(CN4CCCC4C(N)=O)[nH]c(=O)c3c2C)c(C)c1
InChIInChI=1S/C22H25N5O3S/c1-11-6-7-14(12(2)9-11)24-21(30)18-13(3)17-20(29)25-16(26-22(17)31-18)10-27-8-4-5-15(27)19(23)28/h6-7,9,15H,4-5,8,10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)
InChIKeyCRBYFXQZTRXVEQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.61
Rot. Bonds5

About 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 112770352) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID112770352
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc(CN4CCCC4C(N)=O)[nH]c(=O)c3c2C)c(C)c1
InChIInChI=1S/C22H25N5O3S/c1-11-6-7-14(12(2)9-11)24-21(30)18-13(3)17-20(29)25-16(26-22(17)31-18)10-27-8-4-5-15(27)19(23)28/h6-7,9,15H,4-5,8,10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)
InChIKeyCRBYFXQZTRXVEQ-UHFFFAOYSA-N
XLogP2.61
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4801621
2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 60564162
N-(2,4-dimethylphenyl)-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4817968
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 112769311
N-(2,4-dimethylphenyl)-2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28890117
N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4786645
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
6-acetyl-5-methyl-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 112770352) is 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3nc(CN4CCCC4C(N)=O)[nH]c(=O)c3c2C)c(C)c1.
What is the InChIKey of 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CRBYFXQZTRXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-11-6-7-14(12(2)9-11)24-21(30)18-13(3)17-20(29)25-16(26-22(17)31-18)10-27-8-4-5-15(27)19(23)28/h6-7,9,15H,4-5,8,10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29).
What are the key properties of 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 112770352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).