7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine

C17H18N3- — CID 91240617

IUPAC7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine
SMILESC=C1N=C(C2=C(C)C(C)CC=C3C=CC=CN32)C=C[N-]1
InChIInChI=1S/C17H18N3/c1-12-7-8-15-6-4-5-11-20(15)17(13(12)2)16-9-10-18-14(3)19-16/h4-6,8-12H,3,7H2,1-2H3/q-1
InChIKeyMOUXWDPMKKVCQP-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.38
Rot. Bonds1

About 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine

7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine (PubChem CID 91240617) has the molecular formula C17H18N3- and a molecular weight of 264.35 g/mol. Its IUPAC name is 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine
PubChem CID91240617
Molecular FormulaC17H18N3-
Molecular Weight264.35 g/mol
Exact Mass264.15
IUPAC Name7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine
SMILESC=C1N=C(C2=C(C)C(C)CC=C3C=CC=CN32)C=C[N-]1
InChIInChI=1S/C17H18N3/c1-12-7-8-15-6-4-5-11-20(15)17(13(12)2)16-9-10-18-14(3)19-16/h4-6,8-12H,3,7H2,1-2H3/q-1
InChIKeyMOUXWDPMKKVCQP-UHFFFAOYSA-N
XLogP4.38
TPSA29.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine?
The IUPAC name of 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine (CID 91240617) is 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine.
What is the SMILES notation for 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine?
The canonical SMILES for 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine is C=C1N=C(C2=C(C)C(C)CC=C3C=CC=CN32)C=C[N-]1.
What is the InChIKey of 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine?
The InChIKey is MOUXWDPMKKVCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3/c1-12-7-8-15-6-4-5-11-20(15)17(13(12)2)16-9-10-18-14(3)19-16/h4-6,8-12H,3,7H2,1-2H3/q-1.
What are the key properties of 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine?
7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine has a molecular weight of 264.35 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-(2-methylidenepyrimidin-1-id-4-yl)-8,9-dihydropyrido[1,2-a]azepine is sourced from PubChem (CID 91240617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).