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

C27H28ClN3O3 — CID 118875024

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)c1ccccc1-c1ncc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C27H28ClN3O3/c1-17(2)20-7-4-5-8-21(20)25-22(15-18-9-11-19(28)12-10-18)24-23(16-29-25)30(3)27(34)31(26(24)33)13-6-14-32/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3
InChIKeyXLMXYGIHINKFHF-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.51
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 118875024) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID118875024
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)c1ccccc1-c1ncc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C27H28ClN3O3/c1-17(2)20-7-4-5-8-21(20)25-22(15-18-9-11-19(28)12-10-18)24-23(16-29-25)30(3)27(34)31(26(24)33)13-6-14-32/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3
InChIKeyXLMXYGIHINKFHF-UHFFFAOYSA-N
XLogP4.51
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione (CID 118875024) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione is CC(C)c1ccccc1-c1ncc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is XLMXYGIHINKFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-17(2)20-7-4-5-8-21(20)25-22(15-18-9-11-19(28)12-10-18)24-23(16-29-25)30(3)27(34)31(26(24)33)13-6-14-32/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 477.99 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).