2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one

C23H28N4O — CID 24995931

IUPAC2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCc1nc2ccccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1
InChIInChI=1S/C23H28N4O/c1-16(2)6-11-20-22(23(28)27-14-4-3-5-21(27)26-20)17-7-9-18(10-8-17)25-19-12-13-24-15-19/h3-5,7-10,14,16,19,24-25H,6,11-13,15H2,1-2H3/t19-/m1/s1
InChIKeyCGRSWHYBXCGJKQ-LJQANCHMSA-N
MW376.50 g/mol
LogP3.72
Rot. Bonds6

About 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one

2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 24995931) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID24995931
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCc1nc2ccccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1
InChIInChI=1S/C23H28N4O/c1-16(2)6-11-20-22(23(28)27-14-4-3-5-21(27)26-20)17-7-9-18(10-8-17)25-19-12-13-24-15-19/h3-5,7-10,14,16,19,24-25H,6,11-13,15H2,1-2H3/t19-/m1/s1
InChIKeyCGRSWHYBXCGJKQ-LJQANCHMSA-N
XLogP3.72
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 24995931) is 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)CCc1nc2ccccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1.
What is the InChIKey of 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CGRSWHYBXCGJKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16(2)6-11-20-22(23(28)27-14-4-3-5-21(27)26-20)17-7-9-18(10-8-17)25-19-12-13-24-15-19/h3-5,7-10,14,16,19,24-25H,6,11-13,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 24995931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).