(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C21H20N4O4S — CID 55510774

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCc3cc(=O)n4c(C)cccc4n3)c(=O)c2c1C
InChIInChI=1S/C21H20N4O4S/c1-12-5-4-6-16-23-15(9-17(26)25(12)16)10-29-18(27)7-8-24-11-22-20-19(21(24)28)13(2)14(3)30-20/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyPZNRZWHTXAHCJH-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.52
Rot. Bonds5

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 55510774) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID55510774
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCc3cc(=O)n4c(C)cccc4n3)c(=O)c2c1C
InChIInChI=1S/C21H20N4O4S/c1-12-5-4-6-16-23-15(9-17(26)25(12)16)10-29-18(27)7-8-24-11-22-20-19(21(24)28)13(2)14(3)30-20/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyPZNRZWHTXAHCJH-UHFFFAOYSA-N
XLogP2.52
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31210336
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 86884808
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8938838
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208174

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 55510774) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn(CCC(=O)OCc3cc(=O)n4c(C)cccc4n3)c(=O)c2c1C.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is PZNRZWHTXAHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-5-4-6-16-23-15(9-17(26)25(12)16)10-29-18(27)7-8-24-11-22-20-19(21(24)28)13(2)14(3)30-20/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 424.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 55510774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).