4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

C19H20F6N4O4 — CID 118746417

IUPAC4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4.2C2HF3O2/c1-12-14-5-8-19(9-6-15(14)18-11-17-12)10-13-4-2-3-7-16-13;2*3-2(4,5)1(6)7/h2-4,7,11H,5-6,8-10H2,1H3;2*(H,6,7)
InChIKeySRDLHUSTIFHVNF-UHFFFAOYSA-N
MW482.38 g/mol
LogP3.05
Rot. Bonds2

About 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746417) has the molecular formula C19H20F6N4O4 and a molecular weight of 482.38 g/mol. Its IUPAC name is 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746417
Molecular FormulaC19H20F6N4O4
Molecular Weight482.38 g/mol
Exact Mass482.14
IUPAC Name4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4.2C2HF3O2/c1-12-14-5-8-19(9-6-15(14)18-11-17-12)10-13-4-2-3-7-16-13;2*3-2(4,5)1(6)7/h2-4,7,11H,5-6,8-10H2,1H3;2*(H,6,7)
InChIKeySRDLHUSTIFHVNF-UHFFFAOYSA-N
XLogP3.05
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 118746417) is 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is Cc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SRDLHUSTIFHVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.2C2HF3O2/c1-12-14-5-8-19(9-6-15(14)18-11-17-12)10-13-4-2-3-7-16-13;2*3-2(4,5)1(6)7/h2-4,7,11H,5-6,8-10H2,1H3;2*(H,6,7).
What are the key properties of 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 482.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).