4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine

C12H17F3N4O3S — CID 133302205

IUPAC4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4O3S/c1-22-10-2-5-16-11(18-10)17-8-9-3-6-19(7-4-9)23(20,21)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3,(H,16,17,18)
InChIKeyITPKVVPLPYQAJD-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.46
Rot. Bonds5

About 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine

4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine (PubChem CID 133302205) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine
PubChem CID133302205
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4O3S/c1-22-10-2-5-16-11(18-10)17-8-9-3-6-19(7-4-9)23(20,21)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3,(H,16,17,18)
InChIKeyITPKVVPLPYQAJD-UHFFFAOYSA-N
XLogP1.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine (CID 133302205) is 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine is COc1ccnc(NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is ITPKVVPLPYQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-22-10-2-5-16-11(18-10)17-8-9-3-6-19(7-4-9)23(20,21)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3,(H,16,17,18).
What are the key properties of 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine?
4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 354.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 133302205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).