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

C18H13ClF3N3O2 — CID 24910359

IUPAC4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CN1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C18H13ClF3N3O2/c19-15-11-3-1-2-4-14(11)27-16(26)12(15)9-25-6-5-13-10(8-25)7-23-17(24-13)18(20,21)22/h1-4,7H,5-6,8-9H2
InChIKeyIMFBSEREYLBMBF-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.81
Rot. Bonds2

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

4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one (PubChem CID 24910359) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
PubChem CID24910359
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CN1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C18H13ClF3N3O2/c19-15-11-3-1-2-4-14(11)27-16(26)12(15)9-25-6-5-13-10(8-25)7-23-17(24-13)18(20,21)22/h1-4,7H,5-6,8-9H2
InChIKeyIMFBSEREYLBMBF-UHFFFAOYSA-N
XLogP3.81
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
CID 24910372
6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909330
4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912722
4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912728
4-chloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-methylchromen-2-one
CID 24912743
6-(quinolin-2-ylmethyl)-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909603
4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912748
1-[3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]ethanone
CID 24909267
6-[(5-ethylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910044
6-[(2-fluoro-3-pyridinyl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913089
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908745
1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
CID 24910968

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?
The IUPAC name of 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one (CID 24910359) is 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?
The canonical SMILES for 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one is O=c1oc2ccccc2c(Cl)c1CN1CCc2nc(C(F)(F)F)ncc2C1.
What is the InChIKey of 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?
The InChIKey is IMFBSEREYLBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c19-15-11-3-1-2-4-14(11)27-16(26)12(15)9-25-6-5-13-10(8-25)7-23-17(24-13)18(20,21)22/h1-4,7H,5-6,8-9H2.
What are the key properties of 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?
4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one has a molecular weight of 395.77 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one is sourced from PubChem (CID 24910359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).