1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol

C17H23N5O — CID 122456411

IUPAC1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol
SMILESCNc1cc(N2CCCC(O)(Cc3ccccc3)C2)nc(N)n1
InChIInChI=1S/C17H23N5O/c1-19-14-10-15(21-16(18)20-14)22-9-5-8-17(23,12-22)11-13-6-3-2-4-7-13/h2-4,6-7,10,23H,5,8-9,11-12H2,1H3,(H3,18,19,20,21)
InChIKeyRWXMUAWJLCVWPM-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol

1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol (PubChem CID 122456411) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol
PubChem CID122456411
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol
SMILESCNc1cc(N2CCCC(O)(Cc3ccccc3)C2)nc(N)n1
InChIInChI=1S/C17H23N5O/c1-19-14-10-15(21-16(18)20-14)22-9-5-8-17(23,12-22)11-13-6-3-2-4-7-13/h2-4,6-7,10,23H,5,8-9,11-12H2,1H3,(H3,18,19,20,21)
InChIKeyRWXMUAWJLCVWPM-UHFFFAOYSA-N
XLogP1.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol?
The IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol (CID 122456411) is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol.
What is the SMILES notation for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol?
The canonical SMILES for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol is CNc1cc(N2CCCC(O)(Cc3ccccc3)C2)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol?
The InChIKey is RWXMUAWJLCVWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-19-14-10-15(21-16(18)20-14)22-9-5-8-17(23,12-22)11-13-6-3-2-4-7-13/h2-4,6-7,10,23H,5,8-9,11-12H2,1H3,(H3,18,19,20,21).
What are the key properties of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol?
1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol has a molecular weight of 313.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-3-benzylpiperidin-3-ol is sourced from PubChem (CID 122456411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).