2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C23H25F3N4O — CID 24995622

IUPAC2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1
InChIInChI=1S/C23H25F3N4O/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3/t18-/m1/s1
InChIKeyZKXJCNSOTJAVJK-GOSISDBHSA-N
MW430.47 g/mol
LogP4.50
Rot. Bonds6

About 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 24995622) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID24995622
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1
InChIInChI=1S/C23H25F3N4O/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3/t18-/m1/s1
InChIKeyZKXJCNSOTJAVJK-GOSISDBHSA-N
XLogP4.50
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.50
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-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 24995622) is 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCNC2)cc1.
What is the InChIKey of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZKXJCNSOTJAVJK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-2-3-4-19-21(15-5-7-17(8-6-15)28-18-9-11-27-14-18)22(31)30-12-10-16(23(24,25)26)13-20(30)29-19/h5-8,10,12-13,18,27-28H,2-4,9,11,14H2,1H3/t18-/m1/s1.
What are the key properties of 2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 430.47 g/mol, XLogP of 4.50, 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-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 24995622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).