N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C21H20N6O3S — CID 45205475

IUPACN-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-n2c(CCNC(=O)c3cnc4ccccn4c3=O)nnc2SC)cc1
InChIInChI=1S/C21H20N6O3S/c1-30-15-8-6-14(7-9-15)27-18(24-25-21(27)31-2)10-11-22-19(28)16-13-23-17-5-3-4-12-26(17)20(16)29/h3-9,12-13H,10-11H2,1-2H3,(H,22,28)
InChIKeyWJPJZQCTRNJLAB-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.98
Rot. Bonds7

About N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 45205475) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID45205475
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-n2c(CCNC(=O)c3cnc4ccccn4c3=O)nnc2SC)cc1
InChIInChI=1S/C21H20N6O3S/c1-30-15-8-6-14(7-9-15)27-18(24-25-21(27)31-2)10-11-22-19(28)16-13-23-17-5-3-4-12-26(17)20(16)29/h3-9,12-13H,10-11H2,1-2H3,(H,22,28)
InChIKeyWJPJZQCTRNJLAB-UHFFFAOYSA-N
XLogP1.98
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-methoxybenzoyl)pyrido[1,2-a]pyrimidin-4-one
CID 97032771
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 45205475) is N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is COc1ccc(-n2c(CCNC(=O)c3cnc4ccccn4c3=O)nnc2SC)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is WJPJZQCTRNJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-30-15-8-6-14(7-9-15)27-18(24-25-21(27)31-2)10-11-22-19(28)16-13-23-17-5-3-4-12-26(17)20(16)29/h3-9,12-13H,10-11H2,1-2H3,(H,22,28).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45205475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).