3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C21H20F3N5O2 — CID 169259193

IUPAC3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCC1C(=O)NCCC1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2ncn(C)c(=O)c12
InChIInChI=1S/C21H20F3N5O2/c1-11-15(7-8-25-19(11)30)28-18-16-17(27-10-29(2)20(16)31)14(9-26-18)12-3-5-13(6-4-12)21(22,23)24/h3-6,9-11,15H,7-8H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyRUCGCIUFVDASIN-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.95
Rot. Bonds3

About 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 169259193) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID169259193
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCC1C(=O)NCCC1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2ncn(C)c(=O)c12
InChIInChI=1S/C21H20F3N5O2/c1-11-15(7-8-25-19(11)30)28-18-16-17(27-10-29(2)20(16)31)14(9-26-18)12-3-5-13(6-4-12)21(22,23)24/h3-6,9-11,15H,7-8H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyRUCGCIUFVDASIN-UHFFFAOYSA-N
XLogP2.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 169259193) is 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is CC1C(=O)NCCC1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RUCGCIUFVDASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11-15(7-8-25-19(11)30)28-18-16-17(27-10-29(2)20(16)31)14(9-26-18)12-3-5-13(6-4-12)21(22,23)24/h3-6,9-11,15H,7-8H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 169259193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).