6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one

C26H28F3N5O2 — CID 171566497

IUPAC6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)ncn(C)c3c(=O)n2C)CC1
InChIInChI=1S/C26H28F3N5O2/c1-15-19(7-6-8-21(15)26(27,28)29)16(2)31-24-20-13-22(18-9-11-34(12-10-18)17(3)35)33(5)25(36)23(20)32(4)14-30-24/h6-9,13-14,16H,10-12H2,1-5H3/b31-24-/t16-/m1/s1
InChIKeyNIBWCCLJYOMFFH-KTKCBERBSA-N
MW499.54 g/mol
LogP3.90
Rot. Bonds3

About 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one

6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one (PubChem CID 171566497) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one
PubChem CID171566497
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)ncn(C)c3c(=O)n2C)CC1
InChIInChI=1S/C26H28F3N5O2/c1-15-19(7-6-8-21(15)26(27,28)29)16(2)31-24-20-13-22(18-9-11-34(12-10-18)17(3)35)33(5)25(36)23(20)32(4)14-30-24/h6-9,13-14,16H,10-12H2,1-5H3/b31-24-/t16-/m1/s1
InChIKeyNIBWCCLJYOMFFH-KTKCBERBSA-N
XLogP3.90
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one (CID 171566497) is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one is CC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)ncn(C)c3c(=O)n2C)CC1.
What is the InChIKey of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one?
The InChIKey is NIBWCCLJYOMFFH-KTKCBERBSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15-19(7-6-8-21(15)26(27,28)29)16(2)31-24-20-13-22(18-9-11-34(12-10-18)17(3)35)33(5)25(36)23(20)32(4)14-30-24/h6-9,13-14,16H,10-12H2,1-5H3/b31-24-/t16-/m1/s1.
What are the key properties of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one?
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one has a molecular weight of 499.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,7-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171566497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).