(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol

C17H23N5O — CID 56746008

IUPAC(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol
SMILESC[C@@]1(O)CCN(c2cc(N)nc(N)n2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23N5O/c1-17(23)7-8-22(15-10-14(18)20-16(19)21-15)11-13(17)9-12-5-3-2-4-6-12/h2-6,10,13,23H,7-9,11H2,1H3,(H4,18,19,20,21)/t13-,17+/m0/s1
InChIKeyJDFFYBIVTWJMNQ-SUMWQHHRSA-N
MW313.41 g/mol
LogP1.46
Rot. Bonds3

About (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol

(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol (PubChem CID 56746008) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol
PubChem CID56746008
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol
SMILESC[C@@]1(O)CCN(c2cc(N)nc(N)n2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23N5O/c1-17(23)7-8-22(15-10-14(18)20-16(19)21-15)11-13(17)9-12-5-3-2-4-6-12/h2-6,10,13,23H,7-9,11H2,1H3,(H4,18,19,20,21)/t13-,17+/m0/s1
InChIKeyJDFFYBIVTWJMNQ-SUMWQHHRSA-N
XLogP1.46
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol (CID 56746008) is (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol is C[C@@]1(O)CCN(c2cc(N)nc(N)n2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol?
The InChIKey is JDFFYBIVTWJMNQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17(23)7-8-22(15-10-14(18)20-16(19)21-15)11-13(17)9-12-5-3-2-4-6-12/h2-6,10,13,23H,7-9,11H2,1H3,(H4,18,19,20,21)/t13-,17+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol?
(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol has a molecular weight of 313.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 56746008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).