(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

C14H19N3O3 — CID 72924217

IUPAC(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3/c1-14(20)4-5-17(8-11(14)18)13(19)10-6-15-12(16-7-10)9-2-3-9/h6-7,9,11,18,20H,2-5,8H2,1H3/t11-,14+/m0/s1
InChIKeyRYILLSNISITRRT-SMDDNHRTSA-N
MW277.32 g/mol
LogP0.31
Rot. Bonds2

About (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (PubChem CID 72924217) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
PubChem CID72924217
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3/c1-14(20)4-5-17(8-11(14)18)13(19)10-6-15-12(16-7-10)9-2-3-9/h6-7,9,11,18,20H,2-5,8H2,1H3/t11-,14+/m0/s1
InChIKeyRYILLSNISITRRT-SMDDNHRTSA-N
XLogP0.31
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (CID 72924217) is (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is C[C@@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C[C@@H]1O.
What is the InChIKey of (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The InChIKey is RYILLSNISITRRT-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(20)4-5-17(8-11(14)18)13(19)10-6-15-12(16-7-10)9-2-3-9/h6-7,9,11,18,20H,2-5,8H2,1H3/t11-,14+/m0/s1.
What are the key properties of (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
(2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone has a molecular weight of 277.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylpyrimidin-5-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 72924217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).