7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 118742672

IUPAC7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCc2ncnc(N3CCCC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-11-6-18-16(21)12-22-9-4-14-15(5-10-22)19-13-20-17(14)23-7-2-3-8-23;3-2(4,5)1(6)7/h6,11,13H,2-5,7-10,12H2,1H3;(H,6,7)
InChIKeyOKRRCTQWUBZRCO-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.04
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742672) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742672
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCc2ncnc(N3CCCC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-11-6-18-16(21)12-22-9-4-14-15(5-10-22)19-13-20-17(14)23-7-2-3-8-23;3-2(4,5)1(6)7/h6,11,13H,2-5,7-10,12H2,1H3;(H,6,7)
InChIKeyOKRRCTQWUBZRCO-UHFFFAOYSA-N
XLogP2.04
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742672) is 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCc2ncnc(N3CCCC3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is OKRRCTQWUBZRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-21-11-6-18-16(21)12-22-9-4-14-15(5-10-22)19-13-20-17(14)23-7-2-3-8-23;3-2(4,5)1(6)7/h6,11,13H,2-5,7-10,12H2,1H3;(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).