1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

C24H29N3O4 — CID 73327139

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(CN2C(=O)N(CCc3ccccc3)C(=O)C3NCCCC32)cc(OC)c1
InChIInChI=1S/C24H29N3O4/c1-30-19-13-18(14-20(15-19)31-2)16-27-21-9-6-11-25-22(21)23(28)26(24(27)29)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-15,21-22,25H,6,9-12,16H2,1-2H3
InChIKeyICCLMSFATVSWHW-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.83
Rot. Bonds7

About 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 73327139) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID73327139
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(CN2C(=O)N(CCc3ccccc3)C(=O)C3NCCCC32)cc(OC)c1
InChIInChI=1S/C24H29N3O4/c1-30-19-13-18(14-20(15-19)31-2)16-27-21-9-6-11-25-22(21)23(28)26(24(27)29)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-15,21-22,25H,6,9-12,16H2,1-2H3
InChIKeyICCLMSFATVSWHW-UHFFFAOYSA-N
XLogP2.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 74531955
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-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 156590126
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 156590159
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 156590588
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
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
3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane
CID 142184625
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886510

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (CID 73327139) is 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is COc1cc(CN2C(=O)N(CCc3ccccc3)C(=O)C3NCCCC32)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ICCLMSFATVSWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-19-13-18(14-20(15-19)31-2)16-27-21-9-6-11-25-22(21)23(28)26(24(27)29)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-15,21-22,25H,6,9-12,16H2,1-2H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 423.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73327139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).