7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

C13H9ClN4O2 — CID 46503580

IUPAC7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C13H9ClN4O2/c1-18-11-9(12(19)17-13(18)20)6-15-10(16-11)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,17,19,20)
InChIKeyMSLNOYYKTOZNHZ-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.34
Rot. Bonds1

About 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 46503580) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID46503580
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C13H9ClN4O2/c1-18-11-9(12(19)17-13(18)20)6-15-10(16-11)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,17,19,20)
InChIKeyMSLNOYYKTOZNHZ-UHFFFAOYSA-N
XLogP1.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 46503580) is 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MSLNOYYKTOZNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-18-11-9(12(19)17-13(18)20)6-15-10(16-11)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,17,19,20).
What are the key properties of 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 288.69 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46503580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).