4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

C15H23ClN4O — CID 102891488

IUPAC4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H23ClN4O/c1-10-12(16)17-14(15(2,3)4)18-13(10)20-8-6-7-19(5)11(21)9-20/h6-9H2,1-5H3
InChIKeyYPXPGPRRRIBMLA-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.40
Rot. Bonds1

About 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891488) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891488
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H23ClN4O/c1-10-12(16)17-14(15(2,3)4)18-13(10)20-8-6-7-19(5)11(21)9-20/h6-9H2,1-5H3
InChIKeyYPXPGPRRRIBMLA-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891462
2-tert-butyl-4-chloro-5-methyl-6-(4-methylpiperidin-1-yl)pyrimidine
CID 80970942
4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891514
4-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887894
2-tert-butyl-4-chloro-6-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrimidine
CID 80971922
4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891441
1-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 102963130
2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine
CID 80968205
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 102889369
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887788

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 102891488) is 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is Cc1c(Cl)nc(C(C)(C)C)nc1N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is YPXPGPRRRIBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-10-12(16)17-14(15(2,3)4)18-13(10)20-8-6-7-19(5)11(21)9-20/h6-9H2,1-5H3.
What are the key properties of 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 310.83 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).