6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine

C17H23N5O — CID 72914782

IUPAC6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCc1ccccc1OCC1CCCN(c2cc(N)nc(N)n2)C1
InChIInChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)23-11-13-6-4-8-22(10-13)16-9-15(18)20-17(19)21-16/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H4,18,19,20,21)
InChIKeyQLZMLUNZZPLNPZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.24
Rot. Bonds4

About 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine

6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 72914782) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine
PubChem CID72914782
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCc1ccccc1OCC1CCCN(c2cc(N)nc(N)n2)C1
InChIInChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)23-11-13-6-4-8-22(10-13)16-9-15(18)20-17(19)21-16/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H4,18,19,20,21)
InChIKeyQLZMLUNZZPLNPZ-UHFFFAOYSA-N
XLogP2.24
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine (CID 72914782) is 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine is Cc1ccccc1OCC1CCCN(c2cc(N)nc(N)n2)C1.
What is the InChIKey of 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is QLZMLUNZZPLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)23-11-13-6-4-8-22(10-13)16-9-15(18)20-17(19)21-16/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H4,18,19,20,21).
What are the key properties of 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine?
6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 313.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72914782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).