1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane

C10H16N4O2S — CID 30397162

IUPAC1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C10H16N4O2S/c1-17(15,16)14-7-3-6-13(8-9-14)10-11-4-2-5-12-10/h2,4-5H,3,6-9H2,1H3
InChIKeyQHXBRMVIDIRHMQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.05
Rot. Bonds2

About 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane

1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 30397162) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID30397162
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C10H16N4O2S/c1-17(15,16)14-7-3-6-13(8-9-14)10-11-4-2-5-12-10/h2,4-5H,3,6-9H2,1H3
InChIKeyQHXBRMVIDIRHMQ-UHFFFAOYSA-N
XLogP-0.05
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
CID 51346045
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
2-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 47371249
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
CID 165435361
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
CID 122160375
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
CID 165433317
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane (CID 30397162) is 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane is CS(=O)(=O)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is QHXBRMVIDIRHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-17(15,16)14-7-3-6-13(8-9-14)10-11-4-2-5-12-10/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane?
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 256.33 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 30397162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).