5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine

C16H29N5O — CID 72858172

IUPAC5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine
SMILESCCc1c(C)nc(N)nc1NCCCOC1CCN(C)CC1
InChIInChI=1S/C16H29N5O/c1-4-14-12(2)19-16(17)20-15(14)18-8-5-11-22-13-6-9-21(3)10-7-13/h13H,4-11H2,1-3H3,(H3,17,18,19,20)
InChIKeyVWUIAJBUPCWNMD-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.84
Rot. Bonds7

About 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine

5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine (PubChem CID 72858172) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine
PubChem CID72858172
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine
SMILESCCc1c(C)nc(N)nc1NCCCOC1CCN(C)CC1
InChIInChI=1S/C16H29N5O/c1-4-14-12(2)19-16(17)20-15(14)18-8-5-11-22-13-6-9-21(3)10-7-13/h13H,4-11H2,1-3H3,(H3,17,18,19,20)
InChIKeyVWUIAJBUPCWNMD-UHFFFAOYSA-N
XLogP1.84
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
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 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine (CID 72858172) is 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine is CCc1c(C)nc(N)nc1NCCCOC1CCN(C)CC1.
What is the InChIKey of 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine?
The InChIKey is VWUIAJBUPCWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-4-14-12(2)19-16(17)20-15(14)18-8-5-11-22-13-6-9-21(3)10-7-13/h13H,4-11H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine?
5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine has a molecular weight of 307.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-4-N-[3-(1-methylpiperidin-4-yl)oxypropyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72858172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).