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

C27H28ClN3O4 — CID 118875539

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

5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875539) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875539
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)c1ccccc1-c1cnc2c(c1C(O)c1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
• InChI: InChI=1S/C27H28ClN3O4/c1-16(2)19-7-4-5-8-20(19)21-15-29-25-23(22(21)24(33)17-9-11-18(28)12-10-17)26(34)31(13-6-14-32)27(35)30(25)3/h4-5,7-12,15-16,24,32-33H,6,13-14H2,1-3H3
• InChIKey: BUQKLPVTAJIHLS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875539) is 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1ccccc1-c1cnc2c(c1C(O)c1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C.

What is the InChIKey of 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BUQKLPVTAJIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-16(2)19-7-4-5-8-20(19)21-15-29-25-23(22(21)24(33)17-9-11-18(28)12-10-17)26(34)31(13-6-14-32)27(35)30(25)3/h4-5,7-12,15-16,24,32-33H,6,13-14H2,1-3H3.

What are the key properties of 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 493.99 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).