3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

C21H14Cl3N3O2 — CID 18569534

IUPAC3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3N3O2/c22-15-6-3-13(4-7-15)11-27-20(28)19-18(2-1-9-25-19)26(21(27)29)12-14-5-8-16(23)17(24)10-14/h1-10H,11-12H2
InChIKeyDYDLNCOCZFYKCZ-UHFFFAOYSA-N
MW446.72 g/mol
LogP4.61
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione

3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 18569534) has the molecular formula C21H14Cl3N3O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID18569534
Molecular FormulaC21H14Cl3N3O2
Molecular Weight446.72 g/mol
Exact Mass445.02
IUPAC Name3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3N3O2/c22-15-6-3-13(4-7-15)11-27-20(28)19-18(2-1-9-25-19)26(21(27)29)12-14-5-8-16(23)17(24)10-14/h1-10H,11-12H2
InChIKeyDYDLNCOCZFYKCZ-UHFFFAOYSA-N
XLogP4.61
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.72
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione (CID 18569534) is 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DYDLNCOCZFYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2/c22-15-6-3-13(4-7-15)11-27-20(28)19-18(2-1-9-25-19)26(21(27)29)12-14-5-8-16(23)17(24)10-14/h1-10H,11-12H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione?
3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 446.72 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18569534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).