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

C20H17ClF3N3O2 — CID 135942361

IUPAC6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2
InChIInChI=1S/C20H17ClF3N3O2/c1-11-25-17-6-7-27(10-15(17)19(28)26-11)9-13-3-5-18(29-13)14-8-12(20(22,23)24)2-4-16(14)21/h2-5,8H,6-7,9-10H2,1H3,(H,25,26,28)
InChIKeyLVFOEDQIYRPFHA-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.57
Rot. Bonds3

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

6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942361) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942361
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2
InChIInChI=1S/C20H17ClF3N3O2/c1-11-25-17-6-7-27(10-15(17)19(28)26-11)9-13-3-5-18(29-13)14-8-12(20(22,23)24)2-4-16(14)21/h2-5,8H,6-7,9-10H2,1H3,(H,25,26,28)
InChIKeyLVFOEDQIYRPFHA-UHFFFAOYSA-N
XLogP4.57
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942364
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942371
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942368
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942221
6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917827
6-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860994
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
6-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942204
2-amino-6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862277
2-pyrimidin-5-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942353
6-[(5-bromofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862406
6-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917547

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942361) is 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2.
What is the InChIKey of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LVFOEDQIYRPFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-11-25-17-6-7-27(10-15(17)19(28)26-11)9-13-3-5-18(29-13)14-8-12(20(22,23)24)2-4-16(14)21/h2-5,8H,6-7,9-10H2,1H3,(H,25,26,28).
What are the key properties of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).