methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate

C16H20N4O4 — CID 137497491

IUPACmethyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2c(C)nc(N)nc2N)cc1
InChIInChI=1S/C16H20N4O4/c1-10-13(14(17)20-16(18)19-10)24-9-3-8-23-12-6-4-11(5-7-12)15(21)22-2/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyKPCJFMOGJCYHRN-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.58
Rot. Bonds7

About methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate

methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate (PubChem CID 137497491) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate
PubChem CID137497491
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2c(C)nc(N)nc2N)cc1
InChIInChI=1S/C16H20N4O4/c1-10-13(14(17)20-16(18)19-10)24-9-3-8-23-12-6-4-11(5-7-12)15(21)22-2/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyKPCJFMOGJCYHRN-UHFFFAOYSA-N
XLogP1.58
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate (CID 137497491) is methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate is COC(=O)c1ccc(OCCCOc2c(C)nc(N)nc2N)cc1.
What is the InChIKey of methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate?
The InChIKey is KPCJFMOGJCYHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-13(14(17)20-16(18)19-10)24-9-3-8-23-12-6-4-11(5-7-12)15(21)22-2/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20).
What are the key properties of methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate?
methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate has a molecular weight of 332.36 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate is sourced from PubChem (CID 137497491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).