3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H19FN4O2 — CID 167781575

IUPAC3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4F)C3)c(=O)n2c1
InChIInChI=1S/C20H19FN4O2/c1-12-6-7-18-23-8-14(20(27)25(18)9-12)19(26)24-10-15(17(22)11-24)13-4-2-3-5-16(13)21/h2-9,15,17H,10-11,22H2,1H3/t15-,17+/m0/s1
InChIKeyYABFNTABSYOERO-DOTOQJQBSA-N
MW366.40 g/mol
LogP1.71
Rot. Bonds2

About 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 167781575) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID167781575
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4F)C3)c(=O)n2c1
InChIInChI=1S/C20H19FN4O2/c1-12-6-7-18-23-8-14(20(27)25(18)9-12)19(26)24-10-15(17(22)11-24)13-4-2-3-5-16(13)21/h2-9,15,17H,10-11,22H2,1H3/t15-,17+/m0/s1
InChIKeyYABFNTABSYOERO-DOTOQJQBSA-N
XLogP1.71
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 167781575) is 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4F)C3)c(=O)n2c1.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YABFNTABSYOERO-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12-6-7-18-23-8-14(20(27)25(18)9-12)19(26)24-10-15(17(22)11-24)13-4-2-3-5-16(13)21/h2-9,15,17H,10-11,22H2,1H3/t15-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 366.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 167781575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).