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

C25H26N4O2S — CID 4801621

IUPACN-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CNCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H26N4O2S/c1-14-5-8-18(9-6-14)12-26-13-20-28-23(30)21-17(4)22(32-25(21)29-20)24(31)27-19-10-7-15(2)11-16(19)3/h5-11,26H,12-13H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyMXPCWDMWZROJKY-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.76
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4801621) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4801621
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CNCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H26N4O2S/c1-14-5-8-18(9-6-14)12-26-13-20-28-23(30)21-17(4)22(32-25(21)29-20)24(31)27-19-10-7-15(2)11-16(19)3/h5-11,26H,12-13H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyMXPCWDMWZROJKY-UHFFFAOYSA-N
XLogP4.76
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896
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-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28890117
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)-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)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
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-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4817968
2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 112770352
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
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 4801621) is N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(CNCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MXPCWDMWZROJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-14-5-8-18(9-6-14)12-26-13-20-28-23(30)21-17(4)22(32-25(21)29-20)24(31)27-19-10-7-15(2)11-16(19)3/h5-11,26H,12-13H2,1-4H3,(H,27,31)(H,28,29,30).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4801621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).