2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

C19H18F3N5O — CID 17486693

IUPAC2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccn12
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)14-5-6-15(23-13-14)25-7-3-8-26(11-10-25)17-12-18(28)27-9-2-1-4-16(27)24-17/h1-2,4-6,9,12-13H,3,7-8,10-11H2
InChIKeyGJTKHLGMZWNDNQ-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.83
Rot. Bonds2

About 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 17486693) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID17486693
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccn12
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)14-5-6-15(23-13-14)25-7-3-8-26(11-10-25)17-12-18(28)27-9-2-1-4-16(27)24-17/h1-2,4-6,9,12-13H,3,7-8,10-11H2
InChIKeyGJTKHLGMZWNDNQ-UHFFFAOYSA-N
XLogP2.83
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 17486693) is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GJTKHLGMZWNDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)14-5-6-15(23-13-14)25-7-3-8-26(11-10-25)17-12-18(28)27-9-2-1-4-16(27)24-17/h1-2,4-6,9,12-13H,3,7-8,10-11H2.
What are the key properties of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 17486693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).