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

C19H21ClN4O3S — CID 110500016

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1sc2nc(CN(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21ClN4O3S/c1-9-6-12(13(27-5)7-11(9)20)21-18(26)16-10(2)15-17(25)22-14(8-24(3)4)23-19(15)28-16/h6-7H,8H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyKQCDCRASTAQZEL-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.58
Rot. Bonds5

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

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110500016) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110500016
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1sc2nc(CN(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21ClN4O3S/c1-9-6-12(13(27-5)7-11(9)20)21-18(26)16-10(2)15-17(25)22-14(8-24(3)4)23-19(15)28-16/h6-7H,8H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyKQCDCRASTAQZEL-UHFFFAOYSA-N
XLogP3.58
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500120
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
ethyl 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 110503013
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
N-(2-methoxyphenyl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28867954
2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500079
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110500016) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)c1sc2nc(CN(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KQCDCRASTAQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-9-6-12(13(27-5)7-11(9)20)21-18(26)16-10(2)15-17(25)22-14(8-24(3)4)23-19(15)28-16/h6-7H,8H2,1-5H3,(H,21,26)(H,22,23,25).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110500016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).