methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate

C15H18N4O2 — CID 10266000

IUPACmethyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate
SMILESCOC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)
InChIKeyCSSVOQROYPHQPU-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.80
Rot. Bonds5

About methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate

methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate (PubChem CID 10266000) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate
PubChem CID10266000
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Namemethyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate
SMILESCOC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)
InChIKeyCSSVOQROYPHQPU-UHFFFAOYSA-N
XLogP1.80
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate?
The IUPAC name of methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate (CID 10266000) is methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate?
The canonical SMILES for methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate is COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1.
What is the InChIKey of methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate?
The InChIKey is CSSVOQROYPHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19).
What are the key properties of methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate?
methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate has a molecular weight of 286.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-diamino-5-phenylpyrimidin-4-yl)butanoate is sourced from PubChem (CID 10266000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).