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

C21H24ClN3O4 — CID 118875460

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2[nH]c(=O)n(CCCO)c(=O)c2c(Cc2ccc(Cl)cc2)c1OC(C)C
InChIInChI=1S/C21H24ClN3O4/c1-12(2)29-18-13(3)23-19-17(16(18)11-14-5-7-15(22)8-6-14)20(27)25(9-4-10-26)21(28)24-19/h5-8,12,26H,4,9-11H2,1-3H3,(H,23,24,28)
InChIKeyDFTKNTLMCFNCEQ-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.81
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875460) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875460
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2[nH]c(=O)n(CCCO)c(=O)c2c(Cc2ccc(Cl)cc2)c1OC(C)C
InChIInChI=1S/C21H24ClN3O4/c1-12(2)29-18-13(3)23-19-17(16(18)11-14-5-7-15(22)8-6-14)20(27)25(9-4-10-26)21(28)24-19/h5-8,12,26H,4,9-11H2,1-3H3,(H,23,24,28)
InChIKeyDFTKNTLMCFNCEQ-UHFFFAOYSA-N
XLogP2.81
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875460) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione is Cc1nc2[nH]c(=O)n(CCCO)c(=O)c2c(Cc2ccc(Cl)cc2)c1OC(C)C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DFTKNTLMCFNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-12(2)29-18-13(3)23-19-17(16(18)11-14-5-7-15(22)8-6-14)20(27)25(9-4-10-26)21(28)24-19/h5-8,12,26H,4,9-11H2,1-3H3,(H,23,24,28).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 417.89 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-7-methyl-6-propan-2-yloxy-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).