[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone

C17H24N6O — CID 56802161

IUPAC[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCn1ccnc1CN1CCCN(C(=O)c2cncnc2C)CC1
InChIInChI=1S/C17H24N6O/c1-3-22-8-5-19-16(22)12-21-6-4-7-23(10-9-21)17(24)15-11-18-13-20-14(15)2/h5,8,11,13H,3-4,6-7,9-10,12H2,1-2H3
InChIKeyIXRINLUELOANQD-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.35
Rot. Bonds4

About [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone

[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 56802161) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID56802161
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCn1ccnc1CN1CCCN(C(=O)c2cncnc2C)CC1
InChIInChI=1S/C17H24N6O/c1-3-22-8-5-19-16(22)12-21-6-4-7-23(10-9-21)17(24)15-11-18-13-20-14(15)2/h5,8,11,13H,3-4,6-7,9-10,12H2,1-2H3
InChIKeyIXRINLUELOANQD-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 56802161) is [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone is CCn1ccnc1CN1CCCN(C(=O)c2cncnc2C)CC1.
What is the InChIKey of [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is IXRINLUELOANQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-3-22-8-5-19-16(22)12-21-6-4-7-23(10-9-21)17(24)15-11-18-13-20-14(15)2/h5,8,11,13H,3-4,6-7,9-10,12H2,1-2H3.
What are the key properties of [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).