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

C21H14N4O3S — CID 5096356

IUPAC1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14N4O3S/c26-18-12-14(22-17-8-4-5-10-23(17)18)13-24-16-9-11-29-19(16)20(27)25(21(24)28)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyPNUIKXHOMJGYHC-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.27
Rot. Bonds3

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

1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 5096356) has the molecular formula C21H14N4O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione
PubChem CID5096356
Molecular FormulaC21H14N4O3S
Molecular Weight402.44 g/mol
Exact Mass402.08
IUPAC Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14N4O3S/c26-18-12-14(22-17-8-4-5-10-23(17)18)13-24-16-9-11-29-19(16)20(27)25(21(24)28)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyPNUIKXHOMJGYHC-UHFFFAOYSA-N
XLogP2.27
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 155516399
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607
3-Butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3239592
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-(4-methylphenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 4057687
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-Fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6619317
2-(2,4-dioxo-3-phenyl-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)-N,N-diethylacetamide
CID 6619340
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[ethyl(phenyl)amino]propyl}propanamide
CID 16193203
2-Anilino-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118724077
3-(4-fluorophenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236450
3-(2,5-Difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 3616321

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione (CID 5096356) is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PNUIKXHOMJGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S/c26-18-12-14(22-17-8-4-5-10-23(17)18)13-24-16-9-11-29-19(16)20(27)25(21(24)28)15-6-2-1-3-7-15/h1-12H,13H2.
What are the key properties of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione?
1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 402.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5096356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).