(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol

C13H22N4O3 — CID 56894006

IUPAC(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
SMILESCC(C)Oc1cc(N2CC[C@H](CO)[C@@H](O)C2)nc(N)n1
InChIInChI=1S/C13H22N4O3/c1-8(2)20-12-5-11(15-13(14)16-12)17-4-3-9(7-18)10(19)6-17/h5,8-10,18-19H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyPGBBGPJREDLIMQ-ZJUUUORDSA-N
MW282.34 g/mol
LogP0.03
Rot. Bonds4

About (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56894006) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56894006
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
SMILESCC(C)Oc1cc(N2CC[C@H](CO)[C@@H](O)C2)nc(N)n1
InChIInChI=1S/C13H22N4O3/c1-8(2)20-12-5-11(15-13(14)16-12)17-4-3-9(7-18)10(19)6-17/h5,8-10,18-19H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyPGBBGPJREDLIMQ-ZJUUUORDSA-N
XLogP0.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol (CID 56894006) is (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol is CC(C)Oc1cc(N2CC[C@H](CO)[C@@H](O)C2)nc(N)n1.
What is the InChIKey of (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is PGBBGPJREDLIMQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)20-12-5-11(15-13(14)16-12)17-4-3-9(7-18)10(19)6-17/h5,8-10,18-19H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 282.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56894006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).