2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol

C20H28N4O2 — CID 136772128

IUPAC2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(NCCCN2CCCC[C@@H]2CO)nc(-c2ccccc2O)n1
InChIInChI=1S/C20H28N4O2/c1-15-13-19(23-20(22-15)17-8-2-3-9-18(17)26)21-10-6-12-24-11-5-4-7-16(24)14-25/h2-3,8-9,13,16,25-26H,4-7,10-12,14H2,1H3,(H,21,22,23)/t16-/m1/s1
InChIKeySXPSIRQUEXDYFH-MRXNPFEDSA-N
MW356.47 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol

2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol (PubChem CID 136772128) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol
PubChem CID136772128
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(NCCCN2CCCC[C@@H]2CO)nc(-c2ccccc2O)n1
InChIInChI=1S/C20H28N4O2/c1-15-13-19(23-20(22-15)17-8-2-3-9-18(17)26)21-10-6-12-24-11-5-4-7-16(24)14-25/h2-3,8-9,13,16,25-26H,4-7,10-12,14H2,1H3,(H,21,22,23)/t16-/m1/s1
InChIKeySXPSIRQUEXDYFH-MRXNPFEDSA-N
XLogP2.81
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol (CID 136772128) is 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol is Cc1cc(NCCCN2CCCC[C@@H]2CO)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is SXPSIRQUEXDYFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-13-19(23-20(22-15)17-8-2-3-9-18(17)26)21-10-6-12-24-11-5-4-7-16(24)14-25/h2-3,8-9,13,16,25-26H,4-7,10-12,14H2,1H3,(H,21,22,23)/t16-/m1/s1.
What are the key properties of 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol?
2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 356.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propylamino]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 136772128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).