(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane

C12H18ClN3O2S — CID 95804540

IUPAC(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2cc(Cl)ncn2)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-19(17,18)16-5-2-3-10(4-6-16)7-11-8-12(13)15-9-14-11/h8-10H,2-7H2,1H3/t10-/m1/s1
InChIKeyXFGKOENWELMTFM-SNVBAGLBSA-N
MW303.81 g/mol
LogP1.73
Rot. Bonds3

About (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane

(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane (PubChem CID 95804540) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane.

Molecular Properties

Compound Name(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane
PubChem CID95804540
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2cc(Cl)ncn2)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-19(17,18)16-5-2-3-10(4-6-16)7-11-8-12(13)15-9-14-11/h8-10H,2-7H2,1H3/t10-/m1/s1
InChIKeyXFGKOENWELMTFM-SNVBAGLBSA-N
XLogP1.73
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
6-[[(4S)-1-methylsulfonylazepan-4-yl]methyl]-N-propan-2-ylpyrimidin-4-amine
CID 124974272
4-chloro-6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine
CID 175661191
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 124995645
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-5-yl)pyrimidine
CID 110101065
2-chloro-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804526
5-[(1-methylsulfonylazepan-4-yl)methyl]-N-propan-2-ylpyrazin-2-amine
CID 110257368
4,5-dimethyl-2-[6-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-yl]-1,3-thiazole
CID 132765382
4-(5-methyl-1H-pyrazol-3-yl)-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine
CID 110101299
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidine
CID 125001125
N-(3-methyl-2-pyridinyl)-6-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 110270079

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane?
The IUPAC name of (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane (CID 95804540) is (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane.
What is the SMILES notation for (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane?
The canonical SMILES for (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane is CS(=O)(=O)N1CCC[C@@H](Cc2cc(Cl)ncn2)CC1.
What is the InChIKey of (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane?
The InChIKey is XFGKOENWELMTFM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-19(17,18)16-5-2-3-10(4-6-16)7-11-8-12(13)15-9-14-11/h8-10H,2-7H2,1H3/t10-/m1/s1.
What are the key properties of (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane?
(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane has a molecular weight of 303.81 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane is sourced from PubChem (CID 95804540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).