2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H23N5O4 — CID 135916559

IUPAC2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-5-4-13(18(29-2)19(17)30-3)10-26-7-6-16-15(11-26)21(27)25-20(24-16)14-8-22-12-23-9-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25,27)
InChIKeyJWKRAWKRGAUPLB-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.81
Rot. Bonds6

About 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916559) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135916559
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)c(OC)c1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-5-4-13(18(29-2)19(17)30-3)10-26-7-6-16-15(11-26)21(27)25-20(24-16)14-8-22-12-23-9-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25,27)
InChIKeyJWKRAWKRGAUPLB-UHFFFAOYSA-N
XLogP1.81
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-aminophenyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916561
2-thiophen-2-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916565
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918376
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919733
6-[(6-methoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944171
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917002
6-[(4-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919653
6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679
6-[(2,3-dimethoxyphenyl)methyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136881293
6-[(5-fluoro-1H-indol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861486
2-methyl-7-[(2,3,4-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920309

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916559) is 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)c(OC)c1OC.
What is the InChIKey of 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JWKRAWKRGAUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-28-17-5-4-13(18(29-2)19(17)30-3)10-26-7-6-16-15(11-26)21(27)25-20(24-16)14-8-22-12-23-9-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25,27).
What are the key properties of 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 409.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).