1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C17H14ClF3N4O2 — CID 147493520

IUPAC1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCCCO)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClF3N4O2/c18-11-4-1-2-5-12(11)25-15-10(6-7-13(23-15)17(19,20)21)14(24-16(25)27)22-8-3-9-26/h1-2,4-7,26H,3,8-9H2,(H,22,24,27)
InChIKeyFFZNHHFOXIDNJF-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.25
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 147493520) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID147493520
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCCCO)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClF3N4O2/c18-11-4-1-2-5-12(11)25-15-10(6-7-13(23-15)17(19,20)21)14(24-16(25)27)22-8-3-9-26/h1-2,4-7,26H,3,8-9H2,(H,22,24,27)
InChIKeyFFZNHHFOXIDNJF-UHFFFAOYSA-N
XLogP3.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mat2A-IN-9
CID 153608878
3-[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-4H-pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 89771322
2-((1-(2-Chlorophenyl)-2-oxo-7-(trifluoromethyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)amino)acetamide
CID 146709930
1-(2-chlorophenyl)-4-morpholin-4-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 146966696
1-(2-chlorophenyl)-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 147416416
1-(2-chloro-6-fluorophenyl)-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]-pyrimidin-2(1H)-one
CID 147808625
1-(2-chlorophenyl)-4-[(3-methoxy-propyl)amino]-7-(trifluoromethyl)-pyrido[2,3-d]pyrimidin-2(1H)-one
CID 148169320
1-(2-chlorophenyl)-4-((cyclopropyl-methypamino)-7-(trifluoromethyl)-pyrido[2,3-d]pyrimidin-2(1H)-one
CID 148514727
1-(2-chlorophenyl)-4-(pyrrolictin-1-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 149227941
1-(2-chlorophenyl)-4-((2-methylpyridin-4-yl)amino)-7-(trifluoromethyl)-pyrido[2,3-d]pyrimidin-2(1H)-one
CID 149530632
1-(2-chlorophenyl)-4-(pyridin-3-yl-amino)-7-(trifluoromethyl)pyrido[2,3-d]-pyrimidin-2(1H)-one
CID 153050831
4-[(2,2-difluoroethyl)amino]-7-methyl-1-phenylpyrido[2,3-d]pyrimidin-2(1H)-one
CID 153608218

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 147493520) is 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(NCCCO)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is FFZNHHFOXIDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c18-11-4-1-2-5-12(11)25-15-10(6-7-13(23-15)17(19,20)21)14(24-16(25)27)22-8-3-9-26/h1-2,4-7,26H,3,8-9H2,(H,22,24,27).
What are the key properties of 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 398.77 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(3-hydroxypropylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 147493520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).