5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C16H15ClF3N5O2 — CID 137291548

IUPAC5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c1-9-8-24(6-7-25(9)15(27)16(18,19)20)13-11(17)14(26)23-12(22-13)10-2-4-21-5-3-10/h2-5,9H,6-8H2,1H3,(H,22,23,26)/t9-/m0/s1
InChIKeyFTFOALFOFAKEBT-VIFPVBQESA-N
MW401.78 g/mol
LogP2.08
Rot. Bonds2

About 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137291548) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137291548
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c1-9-8-24(6-7-25(9)15(27)16(18,19)20)13-11(17)14(26)23-12(22-13)10-2-4-21-5-3-10/h2-5,9H,6-8H2,1H3,(H,22,23,26)/t9-/m0/s1
InChIKeyFTFOALFOFAKEBT-VIFPVBQESA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291594
5-chloro-2-pyridin-4-yl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137291610
5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291672
1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137291501
5-chloro-4-[2-(2-methylpropyl)morpholin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291499
tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane
CID 142309353
(2R)-1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 137291643
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 155217225
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
5-chloro-4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137289020
bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 158854766
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 158558920

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 137291548) is 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is C[C@H]1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is FTFOALFOFAKEBT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c1-9-8-24(6-7-25(9)15(27)16(18,19)20)13-11(17)14(26)23-12(22-13)10-2-4-21-5-3-10/h2-5,9H,6-8H2,1H3,(H,22,23,26)/t9-/m0/s1.
What are the key properties of 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 401.78 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137291548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).