6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione

C21H27N3O4 — CID 135268669

IUPAC6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)OC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)CC1Cc1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)28-19-16(12-15-8-5-4-6-9-15)13-17-18(22-19)23(3)21(27)24(20(17)26)10-7-11-25/h4-6,8-9,14,16,25H,7,10-13H2,1-3H3
InChIKeyPCHJCMNGMFUFKF-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.80
Rot. Bonds6

About 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione

6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 135268669) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID135268669
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)OC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)CC1Cc1ccccc1
InChIInChI=1S/C21H27N3O4/c1-14(2)28-19-16(12-15-8-5-4-6-9-15)13-17-18(22-19)23(3)21(27)24(20(17)26)10-7-11-25/h4-6,8-9,14,16,25H,7,10-13H2,1-3H3
InChIKeyPCHJCMNGMFUFKF-UHFFFAOYSA-N
XLogP1.80
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-butyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 129113175
7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 123603344
6-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-7-propyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 135268685
8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 130445713
7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 144707524
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 160528684
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
5-benzyl-3-(4-hydroxybutyl)-6-methoxy-1-methylquinazoline-2,4-dione
CID 118869720
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione
CID 118875505

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione (CID 135268669) is 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione is CC(C)OC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)CC1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PCHJCMNGMFUFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)28-19-16(12-15-8-5-4-6-9-15)13-17-18(22-19)23(3)21(27)24(20(17)26)10-7-11-25/h4-6,8-9,14,16,25H,7,10-13H2,1-3H3.
What are the key properties of 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione?
6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 385.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 135268669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).