[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C17H26N4O3 — CID 72904245

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cn1
InChIInChI=1S/C17H26N4O3/c1-12-11-21(15(22)13-9-19-16(18-2)20-10-13)6-5-17(12,23)14-3-7-24-8-4-14/h9-10,12,14,23H,3-8,11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
InChIKeyTUSXIKNKTJOJKF-PXAZEXFGSA-N
MW334.42 g/mol
LogP1.16
Rot. Bonds3

About [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 72904245) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID72904245
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cn1
InChIInChI=1S/C17H26N4O3/c1-12-11-21(15(22)13-9-19-16(18-2)20-10-13)6-5-17(12,23)14-3-7-24-8-4-14/h9-10,12,14,23H,3-8,11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
InChIKeyTUSXIKNKTJOJKF-PXAZEXFGSA-N
XLogP1.16
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 72904245) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cn1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is TUSXIKNKTJOJKF-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-11-21(15(22)13-9-19-16(18-2)20-10-13)6-5-17(12,23)14-3-7-24-8-4-14/h9-10,12,14,23H,3-8,11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72904245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).