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

C16H26N4O2 — CID 72853249

IUPAC(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol
SMILESCNc1ccnc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-11-20(15-18-7-3-14(17-2)19-15)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3,(H,17,18,19)/t12-,16+/m1/s1
InChIKeyPWGVTGDMUIHPLQ-WBMJQRKESA-N
MW306.41 g/mol
LogP1.52
Rot. Bonds3

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

(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol (PubChem CID 72853249) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol
PubChem CID72853249
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol
SMILESCNc1ccnc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-11-20(15-18-7-3-14(17-2)19-15)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3,(H,17,18,19)/t12-,16+/m1/s1
InChIKeyPWGVTGDMUIHPLQ-WBMJQRKESA-N
XLogP1.52
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol?
The IUPAC name of (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol (CID 72853249) is (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol is CNc1ccnc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n1.
What is the InChIKey of (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol?
The InChIKey is PWGVTGDMUIHPLQ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-11-20(15-18-7-3-14(17-2)19-15)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3,(H,17,18,19)/t12-,16+/m1/s1.
What are the key properties of (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol?
(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol has a molecular weight of 306.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol is sourced from PubChem (CID 72853249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).