5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione

C27H29N3O4 — CID 118875502

IUPAC5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cccc(Oc2cnc3c(c2Cc2ccccc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIInChI=1S/C27H29N3O4/c1-18(2)20-11-7-12-21(16-20)34-23-17-28-25-24(22(23)15-19-9-5-4-6-10-19)26(32)30(13-8-14-31)27(33)29(25)3/h4-7,9-12,16-18,31H,8,13-15H2,1-3H3
InChIKeyOCJRHQBFCUUKDC-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.98
Rot. Bonds8

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

5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875502) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875502
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cccc(Oc2cnc3c(c2Cc2ccccc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIInChI=1S/C27H29N3O4/c1-18(2)20-11-7-12-21(16-20)34-23-17-28-25-24(22(23)15-19-9-5-4-6-10-19)26(32)30(13-8-14-31)27(33)29(25)3/h4-7,9-12,16-18,31H,8,13-15H2,1-3H3
InChIKeyOCJRHQBFCUUKDC-UHFFFAOYSA-N
XLogP3.98
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875502) is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1cccc(Oc2cnc3c(c2Cc2ccccc2)c(=O)n(CCCO)c(=O)n3C)c1.
What is the InChIKey of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OCJRHQBFCUUKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)20-11-7-12-21(16-20)34-23-17-28-25-24(22(23)15-19-9-5-4-6-10-19)26(32)30(13-8-14-31)27(33)29(25)3/h4-7,9-12,16-18,31H,8,13-15H2,1-3H3.
What are the key properties of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione?
5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 459.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-(3-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).