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

C19H15F4N5O — CID 135917799

IUPAC6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1cccc(C(F)(F)F)c1F)CC2
InChIInChI=1S/C19H15F4N5O/c20-16-11(2-1-3-14(16)19(21,22)23)8-28-5-4-15-13(9-28)18(29)27-17(26-15)12-6-24-10-25-7-12/h1-3,6-7,10H,4-5,8-9H2,(H,26,27,29)
InChIKeyNMEHNCOMDYLPEA-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.94
Rot. Bonds3

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

6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917799) has the molecular formula C19H15F4N5O and a molecular weight of 405.36 g/mol. Its IUPAC name is 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917799
Molecular FormulaC19H15F4N5O
Molecular Weight405.36 g/mol
Exact Mass405.12
IUPAC Name6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1cccc(C(F)(F)F)c1F)CC2
InChIInChI=1S/C19H15F4N5O/c20-16-11(2-1-3-14(16)19(21,22)23)8-28-5-4-15-13(9-28)18(29)27-17(26-15)12-6-24-10-25-7-12/h1-3,6-7,10H,4-5,8-9H2,(H,26,27,29)
InChIKeyNMEHNCOMDYLPEA-UHFFFAOYSA-N
XLogP2.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679
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-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917934
6-[(5-fluoro-1H-indol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861486
6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944551
2-pyrimidin-5-yl-6-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947031
6-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944351
2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944567
6-[(4-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919653
7-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864596
2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918618

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917799) is 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1cccc(C(F)(F)F)c1F)CC2.
What is the InChIKey of 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NMEHNCOMDYLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O/c20-16-11(2-1-3-14(16)19(21,22)23)8-28-5-4-15-13(9-28)18(29)27-17(26-15)12-6-24-10-25-7-12/h1-3,6-7,10H,4-5,8-9H2,(H,26,27,29).
What are the key properties of 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 405.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).