cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C21H34N4O — CID 133499066

IUPACcyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1cc(N2CCCN(C(=O)C3CC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H34N4O/c1-20(2,3)16-14-17(23-19(22-16)21(4,5)6)24-10-7-11-25(13-12-24)18(26)15-8-9-15/h14-15H,7-13H2,1-6H3
InChIKeyJWCFOXZNAZEZQN-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.52
Rot. Bonds2

About cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133499066) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133499066
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Namecyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1cc(N2CCCN(C(=O)C3CC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H34N4O/c1-20(2,3)16-14-17(23-19(22-16)21(4,5)6)24-10-7-11-25(13-12-24)18(26)15-8-9-15/h14-15H,7-13H2,1-6H3
InChIKeyJWCFOXZNAZEZQN-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
2,4-ditert-butyl-6-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)pyrimidine
CID 133383773
[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 133367981
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 71862486
1-[1-(2,6-ditert-butylpyrimidin-4-yl)piperidin-3-yl]ethanol
CID 133397917
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
cyclopropyl-[4-(6-ethoxypyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 133499195
cyclopropyl-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498837
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclohexan-1-one
CID 122333101
2,4-ditert-butyl-6-(4-imidazol-1-ylpiperidin-1-yl)pyrimidine
CID 133368138

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 133499066) is cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CC(C)(C)c1cc(N2CCCN(C(=O)C3CC3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JWCFOXZNAZEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-20(2,3)16-14-17(23-19(22-16)21(4,5)6)24-10-7-11-25(13-12-24)18(26)15-8-9-15/h14-15H,7-13H2,1-6H3.
What are the key properties of cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 358.53 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).