methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate

C17H18N6O2 — CID 14503198

IUPACmethyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)c2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C17H18N6O2/c1-9(7-10-3-5-11(6-4-10)16(24)25-2)12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,7H2,1-2H3,(H4,18,19,20,22,23)
InChIKeyOLIRXWGTGARQIU-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate

methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate (PubChem CID 14503198) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
PubChem CID14503198
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Namemethyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)c2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C17H18N6O2/c1-9(7-10-3-5-11(6-4-10)16(24)25-2)12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,7H2,1-2H3,(H4,18,19,20,22,23)
InChIKeyOLIRXWGTGARQIU-UHFFFAOYSA-N
XLogP1.72
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
CID 134112689
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
6-(1-bromoethyl)pteridine-2,4-diamine;hydrobromide
CID 18540584
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 18961817
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
CID 132941857
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate?
The IUPAC name of methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate (CID 14503198) is methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate is COC(=O)c1ccc(CC(C)c2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate?
The InChIKey is OLIRXWGTGARQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-9(7-10-3-5-11(6-4-10)16(24)25-2)12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,7H2,1-2H3,(H4,18,19,20,22,23).
What are the key properties of methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate?
methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate has a molecular weight of 338.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate is sourced from PubChem (CID 14503198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).