(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol

C12H18F2N4O — CID 156519603

IUPAC(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol
SMILESCCN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C12H18F2N4O/c1-2-18-4-3-8(9(19)6-18)5-15-12-10(13)11(14)16-7-17-12/h7-9,19H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m0/s1
InChIKeyMTOLSNQXPDGDRN-DTWKUNHWSA-N
MW272.30 g/mol
LogP0.87
Rot. Bonds4

About (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol

(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol (PubChem CID 156519603) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol
PubChem CID156519603
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol
SMILESCCN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C12H18F2N4O/c1-2-18-4-3-8(9(19)6-18)5-15-12-10(13)11(14)16-7-17-12/h7-9,19H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m0/s1
InChIKeyMTOLSNQXPDGDRN-DTWKUNHWSA-N
XLogP0.87
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol (CID 156519603) is (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol is CCN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol?
The InChIKey is MTOLSNQXPDGDRN-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-2-18-4-3-8(9(19)6-18)5-15-12-10(13)11(14)16-7-17-12/h7-9,19H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol?
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol has a molecular weight of 272.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol is sourced from PubChem (CID 156519603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).