N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine

C14H22F2N4O2S — CID 164635643

IUPACN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)N1CC[C@H](CNc2nccc(C(F)F)n2)C1
InChIInChI=1S/C14H22F2N4O2S/c1-2-3-8-23(21,22)20-7-5-11(10-20)9-18-14-17-6-4-12(19-14)13(15)16/h4,6,11,13H,2-3,5,7-10H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyRKLKIQZPENHQLA-LLVKDONJSA-N
MW348.42 g/mol
LogP2.28
Rot. Bonds8

About N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine

N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine (PubChem CID 164635643) has the molecular formula C14H22F2N4O2S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine
PubChem CID164635643
Molecular FormulaC14H22F2N4O2S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC NameN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)N1CC[C@H](CNc2nccc(C(F)F)n2)C1
InChIInChI=1S/C14H22F2N4O2S/c1-2-3-8-23(21,22)20-7-5-11(10-20)9-18-14-17-6-4-12(19-14)13(15)16/h4,6,11,13H,2-3,5,7-10H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyRKLKIQZPENHQLA-LLVKDONJSA-N
XLogP2.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 36721945
N-{(3R*,4S*)-4-isopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide
CID 70710576
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1-propanesulfonamide
CID 91923150
N~1~-[(3S,4R)-4-[(Dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-YL]-1-butanesulfonamide
CID 91923153
N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 42960355
N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56877886
2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine
CID 164630434
N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-methylpyrimidin-2-amine
CID 164633475
N-[1-(ethanesulfonyl)propan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 56789847
N,N-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-sulfonamide
CID 22444231
N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide
CID 59231096
[1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanamine
CID 64584130

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine (CID 164635643) is N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine is CCCCS(=O)(=O)N1CC[C@H](CNc2nccc(C(F)F)n2)C1.
What is the InChIKey of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine?
The InChIKey is RKLKIQZPENHQLA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22F2N4O2S/c1-2-3-8-23(21,22)20-7-5-11(10-20)9-18-14-17-6-4-12(19-14)13(15)16/h4,6,11,13H,2-3,5,7-10H2,1H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine?
N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine has a molecular weight of 348.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-4-(difluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164635643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).