1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C17H27ClN4O — CID 133355041

IUPAC1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1c(Cl)nc(C)nc1N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H27ClN4O/c1-6-13-14(18)19-12(2)20-15(13)21-8-7-9-22(11-10-21)16(23)17(3,4)5/h6-11H2,1-5H3
InChIKeyBZIANTXQKFSEHU-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.09
Rot. Bonds2

About 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133355041) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133355041
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1c(Cl)nc(C)nc1N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H27ClN4O/c1-6-13-14(18)19-12(2)20-15(13)21-8-7-9-22(11-10-21)16(23)17(3,4)5/h6-11H2,1-5H3
InChIKeyBZIANTXQKFSEHU-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 133328432
[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 71998117
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
4-chloro-5-ethyl-2-methyl-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyrimidine
CID 133342926
tert-butyl N-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 133320736
2-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133321141
ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387283
2-[[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-methylamino]ethanol
CID 133437535
N-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 71996674
3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3438221
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 133355041) is 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CCc1c(Cl)nc(C)nc1N1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BZIANTXQKFSEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-6-13-14(18)19-12(2)20-15(13)21-8-7-9-22(11-10-21)16(23)17(3,4)5/h6-11H2,1-5H3.
What are the key properties of 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 338.88 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).