4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one

C12H14ClN7O — CID 102891460

IUPAC4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc(Cl)nc(-n3ccnc3)n2)CC1=O
InChIInChI=1S/C12H14ClN7O/c1-18-4-2-5-19(7-9(18)21)11-15-10(13)16-12(17-11)20-6-3-14-8-20/h3,6,8H,2,4-5,7H2,1H3
InChIKeyABZPLYDUYNIDKG-UHFFFAOYSA-N
MW307.75 g/mol
LogP0.38
Rot. Bonds2

About 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one

4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891460) has the molecular formula C12H14ClN7O and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891460
Molecular FormulaC12H14ClN7O
Molecular Weight307.75 g/mol
Exact Mass307.09
IUPAC Name4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc(Cl)nc(-n3ccnc3)n2)CC1=O
InChIInChI=1S/C12H14ClN7O/c1-18-4-2-5-19(7-9(18)21)11-15-10(13)16-12(17-11)20-6-3-14-8-20/h3,6,8H,2,4-5,7H2,1H3
InChIKeyABZPLYDUYNIDKG-UHFFFAOYSA-N
XLogP0.38
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one with MolForge

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Related Compounds

4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891441
2-chloro-4,6-di(imidazol-1-yl)-1,3,5-triazine
CID 62863486
2-chloro-4-imidazol-1-yl-6-(3,4,5-trimethylpiperazin-1-yl)-1,3,5-triazine
CID 114539087
2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine
CID 63605104
4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
CID 102887796
2-chloro-4-imidazol-1-yl-6-(3-methylpyrrolidin-1-yl)-1,3,5-triazine
CID 62865112
1-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)piperidine-3-carboxamide
CID 62869313
[1-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)piperidin-3-yl]methanol
CID 62864398
2-chloro-4-imidazol-1-yl-6-(2-methylpyrrolidin-1-yl)-1,3,5-triazine
CID 55125230
1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane
CID 30106396
2-chloro-4-(2-ethylpyrrolidin-1-yl)-6-imidazol-1-yl-1,3,5-triazine
CID 62863717
1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane
CID 22488899

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one (CID 102891460) is 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2nc(Cl)nc(-n3ccnc3)n2)CC1=O.
What is the InChIKey of 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is ABZPLYDUYNIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7O/c1-18-4-2-5-19(7-9(18)21)11-15-10(13)16-12(17-11)20-6-3-14-8-20/h3,6,8H,2,4-5,7H2,1H3.
What are the key properties of 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 307.75 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).