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

C24H28BrN3O4 — CID 74531955

IUPAC1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)C3NCCCC3N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C24H28BrN3O4/c1-31-20-10-7-16(14-21(20)32-2)11-13-27-23(29)22-19(4-3-12-26-22)28(24(27)30)15-17-5-8-18(25)9-6-17/h5-10,14,19,22,26H,3-4,11-13,15H2,1-2H3
InChIKeyLCSBGVQTZBDLNY-UHFFFAOYSA-N
MW502.41 g/mol
LogP3.59
Rot. Bonds7

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

1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 74531955) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID74531955
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Name1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)C3NCCCC3N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C24H28BrN3O4/c1-31-20-10-7-16(14-21(20)32-2)11-13-27-23(29)22-19(4-3-12-26-22)28(24(27)30)15-17-5-8-18(25)9-6-17/h5-10,14,19,22,26H,3-4,11-13,15H2,1-2H3
InChIKeyLCSBGVQTZBDLNY-UHFFFAOYSA-N
XLogP3.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 73327139
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
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
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
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
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
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
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-propan-2-ylacetamide
CID 110210172

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is COc1ccc(CCN2C(=O)C3NCCCC3N(Cc3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LCSBGVQTZBDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-31-20-10-7-16(14-21(20)32-2)11-13-27-23(29)22-19(4-3-12-26-22)28(24(27)30)15-17-5-8-18(25)9-6-17/h5-10,14,19,22,26H,3-4,11-13,15H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 502.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 74531955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).