5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C23H20ClFN4O4 — CID 118875498

IUPAC5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21
InChIInChI=1S/C23H20ClFN4O4/c1-28-21-20(22(31)29(23(28)32)7-2-8-30)18(9-14-3-5-15(24)6-4-14)19(13-27-21)33-17-10-16(25)11-26-12-17/h3-6,10-13,30H,2,7-9H2,1H3
InChIKeyIDPGYRZUXMISIF-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.05
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875498) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875498
Molecular FormulaC23H20ClFN4O4
Molecular Weight470.89 g/mol
Exact Mass470.12
IUPAC Name5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21
InChIInChI=1S/C23H20ClFN4O4/c1-28-21-20(22(31)29(23(28)32)7-2-8-30)18(9-14-3-5-15(24)6-4-14)19(13-27-21)33-17-10-16(25)11-26-12-17/h3-6,10-13,30H,2,7-9H2,1H3
InChIKeyIDPGYRZUXMISIF-UHFFFAOYSA-N
XLogP3.05
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 118875498) is 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IDPGYRZUXMISIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c1-28-21-20(22(31)29(23(28)32)7-2-8-30)18(9-14-3-5-15(24)6-4-14)19(13-27-21)33-17-10-16(25)11-26-12-17/h3-6,10-13,30H,2,7-9H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 470.89 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6-[(5-fluoro-3-pyridinyl)oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).