2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride

C22H27ClN4O — CID 68854548

IUPAC2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(N[C@H]2CCNC2)cc1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18;/h4-5,7-11,14,18,23-24H,2-3,6,12-13,15H2,1H3;1H/t18-;/m0./s1
InChIKeyXOMZIIVDACOZBQ-FERBBOLQSA-N
MW398.94 g/mol
LogP3.90
Rot. Bonds6

About 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride

2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 68854548) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID68854548
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(N[C@H]2CCNC2)cc1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18;/h4-5,7-11,14,18,23-24H,2-3,6,12-13,15H2,1H3;1H/t18-;/m0./s1
InChIKeyXOMZIIVDACOZBQ-FERBBOLQSA-N
XLogP3.90
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 68854548) is 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride is CCCCc1nc2ccccn2c(=O)c1-c1ccc(N[C@H]2CCNC2)cc1.Cl.
What is the InChIKey of 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is XOMZIIVDACOZBQ-FERBBOLQSA-N. The full InChI is InChI=1S/C22H26N4O.ClH/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18;/h4-5,7-11,14,18,23-24H,2-3,6,12-13,15H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride?
2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 68854548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).