3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride

C21H22ClN3O2 — CID 19423339

IUPAC3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21N3O2.ClH/c25-20-18-15-23(13-16-7-3-1-4-8-16)12-11-19(18)22-21(26)24(20)14-17-9-5-2-6-10-17;/h1-10H,11-15H2,(H,22,26);1H
InChIKeyOHHNOHTVQTXCHC-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.57
Rot. Bonds4

About 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride

3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 19423339) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID19423339
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21N3O2.ClH/c25-20-18-15-23(13-16-7-3-1-4-8-16)12-11-19(18)22-21(26)24(20)14-17-9-5-2-6-10-17;/h1-10H,11-15H2,(H,22,26);1H
InChIKeyOHHNOHTVQTXCHC-UHFFFAOYSA-N
XLogP2.57
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-benzyl-6,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
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6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(3-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;6-benzyl-3-[(4-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
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6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 157111806

Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride (CID 19423339) is 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride is Cl.O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is OHHNOHTVQTXCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.ClH/c25-20-18-15-23(13-16-7-3-1-4-8-16)12-11-19(18)22-21(26)24(20)14-17-9-5-2-6-10-17;/h1-10H,11-15H2,(H,22,26);1H.
What are the key properties of 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride?
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 19423339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).