4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one

C25H21ClFN7O2 — CID 134427741

About 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one

4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134427741) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 134427741
• Molecular Formula: C25H21ClFN7O2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
• SMILES: CN1CNc2ncnc(N3CCCC3c3nc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)c2C1=O
• InChI: InChI=1S/C25H21ClFN7O2/c1-32-13-30-21-20(24(32)35)23(29-12-28-21)33-10-4-9-18(33)22-31-17-8-3-7-16(26)19(17)25(36)34(22)15-6-2-5-14(27)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3,(H,28,29,30)
• InChIKey: FLOPXRPRFVKQFX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one (CID 134427741) is 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one is CN1CNc2ncnc(N3CCCC3c3nc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)c2C1=O.

What is the InChIKey of 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is FLOPXRPRFVKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-32-13-30-21-20(24(32)35)23(29-12-28-21)33-10-4-9-18(33)22-31-17-8-3-7-16(26)19(17)25(36)34(22)15-6-2-5-14(27)11-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3,(H,28,29,30).

What are the key properties of 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one?

4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 505.94 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134427741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).