(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C8H5ClF3N3O — CID 178042553

IUPAC(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1C[C@H](C(F)(F)F)c2c(Cl)ncnc2N1
InChIInChI=1S/C8H5ClF3N3O/c9-6-5-3(8(10,11)12)1-4(16)15-7(5)14-2-13-6/h2-3H,1H2,(H,13,14,15,16)/t3-/m0/s1
InChIKeyRSEBTIYPIHACQL-VKHMYHEASA-N
MW251.59 g/mol
LogP2.12
Rot. Bonds

About (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 178042553) has the molecular formula C8H5ClF3N3O and a molecular weight of 251.59 g/mol. Its IUPAC name is (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID178042553
Molecular FormulaC8H5ClF3N3O
Molecular Weight251.59 g/mol
Exact Mass251.01
IUPAC Name(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1C[C@H](C(F)(F)F)c2c(Cl)ncnc2N1
InChIInChI=1S/C8H5ClF3N3O/c9-6-5-3(8(10,11)12)1-4(16)15-7(5)14-2-13-6/h2-3H,1H2,(H,13,14,15,16)/t3-/m0/s1
InChIKeyRSEBTIYPIHACQL-VKHMYHEASA-N
XLogP2.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 356367
4-chloro-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 59421449
4-Amino-7-oxo-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
CID 82414948
(R)-4-chloro-5-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 86666575
2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67111983
4-chloro-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 86666579
(R)-4-chloro-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one
CID 86666581
4-piperidin-1-yl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 141291416
4-piperazin-1-yl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038434
4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 166879722
4-chloro-5-(difluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042485
4-bromo-5-(1,1-difluoroethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042534

Frequently Asked Questions

What is the IUPAC name of (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 178042553) is (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is O=C1C[C@H](C(F)(F)F)c2c(Cl)ncnc2N1.
What is the InChIKey of (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RSEBTIYPIHACQL-VKHMYHEASA-N. The full InChI is InChI=1S/C8H5ClF3N3O/c9-6-5-3(8(10,11)12)1-4(16)15-7(5)14-2-13-6/h2-3H,1H2,(H,13,14,15,16)/t3-/m0/s1.
What are the key properties of (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 251.59 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-chloro-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 178042553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).