1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

C23H26N4O3 — CID 167999830

IUPAC1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)N(Cc3cccnc3)C(=O)C3NCCCC32)c(C)c1
InChIInChI=1S/C23H26N4O3/c1-15-7-8-18(16(2)11-15)20(28)14-26-19-6-4-10-25-21(19)22(29)27(23(26)30)13-17-5-3-9-24-12-17/h3,5,7-9,11-12,19,21,25H,4,6,10,13-14H2,1-2H3
InChIKeyBUGAUENBBBXRFR-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 167999830) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID167999830
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)N(Cc3cccnc3)C(=O)C3NCCCC32)c(C)c1
InChIInChI=1S/C23H26N4O3/c1-15-7-8-18(16(2)11-15)20(28)14-26-19-6-4-10-25-21(19)22(29)27(23(26)30)13-17-5-3-9-24-12-17/h3,5,7-9,11-12,19,21,25H,4,6,10,13-14H2,1-2H3
InChIKeyBUGAUENBBBXRFR-UHFFFAOYSA-N
XLogP2.47
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340327
2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 73340319
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 167997761
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340193
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-benzylacetamide
CID 74535414
ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
CID 167999756
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
1-(2,4-dimethylphenyl)-2-(pyridin-3-ylmethylamino)propan-1-one
CID 82100550
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 63769538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (CID 167999830) is 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)N(Cc3cccnc3)C(=O)C3NCCCC32)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BUGAUENBBBXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-7-8-18(16(2)11-15)20(28)14-26-19-6-4-10-25-21(19)22(29)27(23(26)30)13-17-5-3-9-24-12-17/h3,5,7-9,11-12,19,21,25H,4,6,10,13-14H2,1-2H3.
What are the key properties of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 406.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).