4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C19H24F3N5O3 — CID 118744767

IUPAC4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.C2HF3O2/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17;3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3;(H,6,7)
InChIKeyNXZLCSGKRZDRTO-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.95
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744767) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744767
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.C2HF3O2/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17;3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3;(H,6,7)
InChIKeyNXZLCSGKRZDRTO-UHFFFAOYSA-N
XLogP1.95
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744767) is 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is NXZLCSGKRZDRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.C2HF3O2/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17;3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3;(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 427.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).