3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C27H23Cl2N5O4S — CID 3249295

IUPAC3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C27H23Cl2N5O4S/c1-4-31(5-2)25(37)23-15(3)22-24(36)34(17-9-10-18(28)19(29)13-17)27(38)33(26(22)39-23)14-16-12-21(35)32-11-7-6-8-20(32)30-16/h6-13H,4-5,14H2,1-3H3
InChIKeyYLYNKBGPHVWBRX-UHFFFAOYSA-N
MW584.49 g/mol
LogP4.37
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3249295) has the molecular formula C27H23Cl2N5O4S and a molecular weight of 584.49 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3249295
Molecular FormulaC27H23Cl2N5O4S
Molecular Weight584.49 g/mol
Exact Mass583.08
IUPAC Name3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C27H23Cl2N5O4S/c1-4-31(5-2)25(37)23-15(3)22-24(36)34(17-9-10-18(28)19(29)13-17)27(38)33(26(22)39-23)14-16-12-21(35)32-11-7-6-8-20(32)30-16/h6-13H,4-5,14H2,1-3H3
InChIKeyYLYNKBGPHVWBRX-UHFFFAOYSA-N
XLogP4.37
TPSA98.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-({[(3,4-Dichlorophenyl)amino]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 999758
3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 1834909
3-(3-chlorophenyl)-7-methyl-2-(pentylamino)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1997660
2-(butylamino)-3-(3-chlorophenyl)-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one
CID 2012002
N,N-Diethyl-5-methyl-2,4-dioxo-1-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-3-phenyl-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3414029
3-(3,4-Dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3676338
3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 4534488
N-(3,4-dichlorophenyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea
CID 16011132
3-(3,4-Dichlorophenyl)-N,N-diethyl-5-methyl-1-({6-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3249082
3-(4-chlorophenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 2054038
3-(4-chlorophenyl)-1-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-6,7-dihydro-1H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
CID 2059330
3-(3,4-Dichlorophenyl)-1-[(dipropylcarbamoyl)methyl]-N,N,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3249873

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3249295) is 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YLYNKBGPHVWBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4S/c1-4-31(5-2)25(37)23-15(3)22-24(36)34(17-9-10-18(28)19(29)13-17)27(38)33(26(22)39-23)14-16-12-21(35)32-11-7-6-8-20(32)30-16/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 584.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3249295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).