1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

C22H17ClFN3O2 — CID 18569480

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(Cc3c(F)cccc3Cl)c2=O)cc1
InChIInChI=1S/C22H17ClFN3O2/c1-14-7-9-15(10-8-14)12-27-21(28)20-19(6-3-11-25-20)26(22(27)29)13-16-17(23)4-2-5-18(16)24/h2-11H,12-13H2,1H3
InChIKeyKVGYFCXWILMXEF-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.76
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 18569480) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID18569480
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(Cc3c(F)cccc3Cl)c2=O)cc1
InChIInChI=1S/C22H17ClFN3O2/c1-14-7-9-15(10-8-14)12-27-21(28)20-19(6-3-11-25-20)26(22(27)29)13-16-17(23)4-2-5-18(16)24/h2-11H,12-13H2,1H3
InChIKeyKVGYFCXWILMXEF-UHFFFAOYSA-N
XLogP3.76
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (CID 18569480) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is Cc1ccc(Cn2c(=O)c3ncccc3n(Cc3c(F)cccc3Cl)c2=O)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KVGYFCXWILMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-14-7-9-15(10-8-14)12-27-21(28)20-19(6-3-11-25-20)26(22(27)29)13-16-17(23)4-2-5-18(16)24/h2-11H,12-13H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 409.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18569480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).