6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H11ClF3N3O2 — CID 135944302

IUPAC6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(Cl)o1)CC2
InChIInChI=1S/C13H11ClF3N3O2/c14-10-2-1-7(22-10)5-20-4-3-9-8(6-20)11(21)19-12(18-9)13(15,16)17/h1-2H,3-6H2,(H,18,19,21)
InChIKeyMSQPZJGGXSQOFO-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.59
Rot. Bonds2

About 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944302) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944302
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(Cl)o1)CC2
InChIInChI=1S/C13H11ClF3N3O2/c14-10-2-1-7(22-10)5-20-4-3-9-8(6-20)11(21)19-12(18-9)13(15,16)17/h1-2H,3-6H2,(H,18,19,21)
InChIKeyMSQPZJGGXSQOFO-UHFFFAOYSA-N
XLogP2.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-2-imino-1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyridine-3-carboxamide
CID 59151616
5-Chloro-2-imino-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,2-dihydropyridine-3-carboxamide hydrochloride
CID 68662202
1-[(5-chlorofuran-2-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 72047691
6-(Furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860877
5-[[4-Oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860921
6-[(5-Methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860957
6-[(5-Ethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861574
6-[(4,5-Dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861994
6-[(5-Bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862394
6-[(5-Iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862414
7-(Furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867126
6-[(2-Chloro-3,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917438

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944302) is 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(Cl)o1)CC2.
What is the InChIKey of 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MSQPZJGGXSQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c14-10-2-1-7(22-10)5-20-4-3-9-8(6-20)11(21)19-12(18-9)13(15,16)17/h1-2H,3-6H2,(H,18,19,21).
What are the key properties of 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 333.70 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).