3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C20H23F3N4O3 — CID 91402045

IUPAC3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCc2nc(NC(C)c3ccc(C(F)(F)F)cc3)n(OC)c(=O)c2C1
InChIInChI=1S/C20H23F3N4O3/c1-4-17(28)26-10-9-16-15(11-26)18(29)27(30-3)19(25-16)24-12(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3,(H,24,25)
InChIKeyNNQBNFCTTQBPPT-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.79
Rot. Bonds5

About 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 91402045) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID91402045
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCc2nc(NC(C)c3ccc(C(F)(F)F)cc3)n(OC)c(=O)c2C1
InChIInChI=1S/C20H23F3N4O3/c1-4-17(28)26-10-9-16-15(11-26)18(29)27(30-3)19(25-16)24-12(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3,(H,24,25)
InChIKeyNNQBNFCTTQBPPT-UHFFFAOYSA-N
XLogP2.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 91402045) is 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCC(=O)N1CCc2nc(NC(C)c3ccc(C(F)(F)F)cc3)n(OC)c(=O)c2C1.
What is the InChIKey of 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NNQBNFCTTQBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-4-17(28)26-10-9-16-15(11-26)18(29)27(30-3)19(25-16)24-12(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,12H,4,9-11H2,1-3H3,(H,24,25).
What are the key properties of 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 424.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 91402045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).