N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C20H21N3O5 — CID 135458505

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1OC
InChIInChI=1S/C20H21N3O5/c1-12-5-4-10-23-17(12)22-19(25)16(20(23)26)18(24)21-9-8-13-6-7-14(27-2)15(11-13)28-3/h4-7,10-11,25H,8-9H2,1-3H3,(H,21,24)
InChIKeyBCSRLXLDGHXKHE-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.70
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 135458505) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID135458505
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1OC
InChIInChI=1S/C20H21N3O5/c1-12-5-4-10-23-17(12)22-19(25)16(20(23)26)18(24)21-9-8-13-6-7-14(27-2)15(11-13)28-3/h4-7,10-11,25H,8-9H2,1-3H3,(H,21,24)
InChIKeyBCSRLXLDGHXKHE-UHFFFAOYSA-N
XLogP1.70
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4825908
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 651760
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 3237790
N~3~-cyclopentyl-1-(3,4-dimethoxyphenethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 3508303
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 3520797
N-homoveratryl-2-imino-5-keto-1-(tetrahydrofurfuryl)dipyrido[1,2-d:3'',4''-f]pyrimidine-3-carboxamide
CID 3559378
2-imino-N-[2-(4-methoxyphenyl)ethyl]-1,10-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 3571847
5-[3-(Diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 3746828
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-10-methyl-5-oxo-N-(2-oxolanylmethyl)-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide
CID 4015762
N-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151343

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 135458505) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is COc1ccc(CCNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is BCSRLXLDGHXKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-5-4-10-23-17(12)22-19(25)16(20(23)26)18(24)21-9-8-13-6-7-14(27-2)15(11-13)28-3/h4-7,10-11,25H,8-9H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135458505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).