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

C17H22F3N5O2 — CID 118744641

IUPAC2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c2c(n1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5.C2HF3O2/c1-11-13-4-7-20(10-15-16-6-9-19(15)3)8-5-14(13)18-12(2)17-11;3-2(4,5)1(6)7/h6,9H,4-5,7-8,10H2,1-3H3;(H,6,7)
InChIKeyYGIQBOISIBHVRR-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.06
Rot. Bonds2

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

2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744641) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744641
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c2c(n1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5.C2HF3O2/c1-11-13-4-7-20(10-15-16-6-9-19(15)3)8-5-14(13)18-12(2)17-11;3-2(4,5)1(6)7/h6,9H,4-5,7-8,10H2,1-3H3;(H,6,7)
InChIKeyYGIQBOISIBHVRR-UHFFFAOYSA-N
XLogP2.06
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744641) is 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1nc(C)c2c(n1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is YGIQBOISIBHVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.C2HF3O2/c1-11-13-4-7-20(10-15-16-6-9-19(15)3)8-5-14(13)18-12(2)17-11;3-2(4,5)1(6)7/h6,9H,4-5,7-8,10H2,1-3H3;(H,6,7).
What are the key properties of 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 385.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).