3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

C22H16N4O3S — CID 4057687

IUPAC3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1
InChIInChI=1S/C22H16N4O3S/c1-14-5-7-16(8-6-14)26-21(28)20-17(9-11-30-20)25(22(26)29)13-15-12-19(27)24-10-3-2-4-18(24)23-15/h2-12H,13H2,1H3
InChIKeyWOHNZUKWDTUBBO-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.58
Rot. Bonds3

About 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 4057687) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID4057687
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1
InChIInChI=1S/C22H16N4O3S/c1-14-5-7-16(8-6-14)26-21(28)20-17(9-11-30-20)25(22(26)29)13-15-12-19(27)24-10-3-2-4-18(24)23-15/h2-12H,13H2,1H3
InChIKeyWOHNZUKWDTUBBO-UHFFFAOYSA-N
XLogP2.58
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methylphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3240471
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-dimethylphenyl)-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 4293590
1-[(7-Chloro-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl]-3-(3-fluoro-4-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 4448498
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
1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 5096356
3-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 9551435
3-(4-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}phenyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 12004831
3-Methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
CID 118719983
1-(4-Oxo-3,4-dihydro-quinazolin-2-ylmethyl)-1-thiophen-2-ylmethyl-3-p-tolyl-urea
CID 135417684
3-Methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155512409
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-methylphenyl)propanamide
CID 4583351

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 4057687) is 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WOHNZUKWDTUBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-14-5-7-16(8-6-14)26-21(28)20-17(9-11-30-20)25(22(26)29)13-15-12-19(27)24-10-3-2-4-18(24)23-15/h2-12H,13H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 416.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4057687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).