2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C19H13ClFN5O2 — CID 71794115

IUPAC2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H13ClFN5O2/c20-12-5-3-4-11(8-12)9-22-18-23-10-13-16(24-18)25-19(28)26(17(13)27)15-7-2-1-6-14(15)21/h1-8,10H,9H2,(H2,22,23,24,25,28)
InChIKeyNSTUAXUAXLGLRS-UHFFFAOYSA-N
MW397.80 g/mol
LogP2.87
Rot. Bonds4

About 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 71794115) has the molecular formula C19H13ClFN5O2 and a molecular weight of 397.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID71794115
Molecular FormulaC19H13ClFN5O2
Molecular Weight397.80 g/mol
Exact Mass397.07
IUPAC Name2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H13ClFN5O2/c20-12-5-3-4-11(8-12)9-22-18-23-10-13-16(24-18)25-19(28)26(17(13)27)15-7-2-1-6-14(15)21/h1-8,10H,9H2,(H2,22,23,24,25,28)
InChIKeyNSTUAXUAXLGLRS-UHFFFAOYSA-N
XLogP2.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 71794115) is 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is NSTUAXUAXLGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O2/c20-12-5-3-4-11(8-12)9-22-18-23-10-13-16(24-18)25-19(28)26(17(13)27)15-7-2-1-6-14(15)21/h1-8,10H,9H2,(H2,22,23,24,25,28).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 397.80 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71794115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).