N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide

C12H19BrN4O2S — CID 164629376

IUPACN-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1CCCN(c2ncncc2Br)C1)S(C)(=O)=O
InChIInChI=1S/C12H19BrN4O2S/c1-16(20(2,18)19)7-10-4-3-5-17(8-10)12-11(13)6-14-9-15-12/h6,9-10H,3-5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyFTQHJNOQUWCSLG-SNVBAGLBSA-N
MW363.28 g/mol
LogP1.35
Rot. Bonds4

About N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide

N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 164629376) has the molecular formula C12H19BrN4O2S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID164629376
Molecular FormulaC12H19BrN4O2S
Molecular Weight363.28 g/mol
Exact Mass362.04
IUPAC NameN-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1CCCN(c2ncncc2Br)C1)S(C)(=O)=O
InChIInChI=1S/C12H19BrN4O2S/c1-16(20(2,18)19)7-10-4-3-5-17(8-10)12-11(13)6-14-9-15-12/h6,9-10H,3-5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyFTQHJNOQUWCSLG-SNVBAGLBSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 79072608
5-Bromo-2-chloro-4-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 134157397
US10370375, Example 13
CID 126609165
5-bromo-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 53624199
[1-(5-Bromopyrimidin-2-yl)piperidin-4-yl]methanesulfonamide
CID 60301772
5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine
CID 71977937
N,N-dimethyl-5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 99950077
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-methylpiperidine-3-sulfonamide
CID 134534761
(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-methylpiperidine-3-sulfonamide
CID 134534762
2-(1-Ethylsulfonylpiperidin-3-yl)-5-fluoropyrimidine
CID 140304877
4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126386
(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methylpiperidine-3-sulfonamide
CID 149033370

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide (CID 164629376) is N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide is CN(C[C@H]1CCCN(c2ncncc2Br)C1)S(C)(=O)=O.
What is the InChIKey of N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is FTQHJNOQUWCSLG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19BrN4O2S/c1-16(20(2,18)19)7-10-4-3-5-17(8-10)12-11(13)6-14-9-15-12/h6,9-10H,3-5,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide?
N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 164629376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).