6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione

C22H26ClN3O3 — CID 118874990

IUPAC6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(-c2cccc(Cl)c2)ncc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H26ClN3O3/c1-14(2)8-9-17-19-18(13-24-20(17)15-6-4-7-16(23)12-15)25(3)22(29)26(21(19)28)10-5-11-27/h4,6-7,12-14,27H,5,8-11H2,1-3H3
InChIKeyQANKIIHTXYEARL-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.39
Rot. Bonds7

About 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione

6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 118874990) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID118874990
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(-c2cccc(Cl)c2)ncc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H26ClN3O3/c1-14(2)8-9-17-19-18(13-24-20(17)15-6-4-7-16(23)12-15)25(3)22(29)26(21(19)28)10-5-11-27/h4,6-7,12-14,27H,5,8-11H2,1-3H3
InChIKeyQANKIIHTXYEARL-UHFFFAOYSA-N
XLogP3.39
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione (CID 118874990) is 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione is CC(C)CCc1c(-c2cccc(Cl)c2)ncc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is QANKIIHTXYEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-14(2)8-9-17-19-18(13-24-20(17)15-6-4-7-16(23)12-15)25(3)22(29)26(21(19)28)10-5-11-27/h4,6-7,12-14,27H,5,8-11H2,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione?
6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 415.92 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118874990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).