1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane

C14H22N4O2S — CID 165435367

IUPAC1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CCC3)ncn2)CC1
InChIInChI=1S/C14H22N4O2S/c1-21(19,20)18-7-3-6-17(8-9-18)14-10-13(15-11-16-14)12-4-2-5-12/h10-12H,2-9H2,1H3
InChIKeyOZJLOVMIPZOWBH-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.22
Rot. Bonds3

About 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane

1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 165435367) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane
PubChem CID165435367
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CCC3)ncn2)CC1
InChIInChI=1S/C14H22N4O2S/c1-21(19,20)18-7-3-6-17(8-9-18)14-10-13(15-11-16-14)12-4-2-5-12/h10-12H,2-9H2,1H3
InChIKeyOZJLOVMIPZOWBH-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6-cyclobutylpyrimidin-4-yl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 171335953
4-cyclobutyl-6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 146074366
4-(4-methylpiperazin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 56922206
[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]hydrazine
CID 80914226
1-(6-cyclopropylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine
CID 72932666
3-[6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol
CID 91775817
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018
4-cyclobutyl-6-(3-fluoropiperidin-1-yl)pyrimidine
CID 172880704
4-cyclobutyl-6-[4-(difluoromethyl)piperidin-1-yl]pyrimidine
CID 166602994
4-cyclobutyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 155941962
3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol
CID 91763301
[4-(6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172900074

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane (CID 165435367) is 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(c2cc(C3CCC3)ncn2)CC1.
What is the InChIKey of 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is OZJLOVMIPZOWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-21(19,20)18-7-3-6-17(8-9-18)14-10-13(15-11-16-14)12-4-2-5-12/h10-12H,2-9H2,1H3.
What are the key properties of 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane?
1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 310.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclobutylpyrimidin-4-yl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 165435367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).