2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one

C16H18ClF3N4O — CID 118572366

IUPAC2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H18ClF3N4O/c1-9(21)14-22-12-4-2-3-11(17)13(12)15(25)24(14)10-5-6-23(7-10)8-16(18,19)20/h2-4,9-10H,5-8,21H2,1H3/t9-,10?/m0/s1
InChIKeyHLNGOXHWCMPVDM-RGURZIINSA-N
MW374.79 g/mol
LogP2.88
Rot. Bonds3

About 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one

2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one (PubChem CID 118572366) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
PubChem CID118572366
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC Name2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H18ClF3N4O/c1-9(21)14-22-12-4-2-3-11(17)13(12)15(25)24(14)10-5-6-23(7-10)8-16(18,19)20/h2-4,9-10H,5-8,21H2,1H3/t9-,10?/m0/s1
InChIKeyHLNGOXHWCMPVDM-RGURZIINSA-N
XLogP2.88
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
5-chloro-3-cyclopentyl-2-(4-methylpentan-2-yl)quinazolin-4-one
CID 123674894
2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
CID 174822041
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
CID 83868081
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one (CID 118572366) is 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one?
The InChIKey is HLNGOXHWCMPVDM-RGURZIINSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c1-9(21)14-22-12-4-2-3-11(17)13(12)15(25)24(14)10-5-6-23(7-10)8-16(18,19)20/h2-4,9-10H,5-8,21H2,1H3/t9-,10?/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one has a molecular weight of 374.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one is sourced from PubChem (CID 118572366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).