1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea

C17H19N5O2 — CID 52947605

IUPAC1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIInChI=1S/C17H19N5O2/c1-3-9-18-17(23)21-12-4-6-13(7-5-12)24-16-15-14(19-11-20-16)8-10-22(15)2/h4-8,10-11H,3,9H2,1-2H3,(H2,18,21,23)
InChIKeyASKIKAANLSSJGL-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.29
Rot. Bonds5

About 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea

1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea (PubChem CID 52947605) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea
PubChem CID52947605
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIInChI=1S/C17H19N5O2/c1-3-9-18-17(23)21-12-4-6-13(7-5-12)24-16-15-14(19-11-20-16)8-10-22(15)2/h4-8,10-11H,3,9H2,1-2H3,(H2,18,21,23)
InChIKeyASKIKAANLSSJGL-UHFFFAOYSA-N
XLogP3.29
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea?
The IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea (CID 52947605) is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea.
What is the SMILES notation for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea?
The canonical SMILES for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1.
What is the InChIKey of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea?
The InChIKey is ASKIKAANLSSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-9-18-17(23)21-12-4-6-13(7-5-12)24-16-15-14(19-11-20-16)8-10-22(15)2/h4-8,10-11H,3,9H2,1-2H3,(H2,18,21,23).
What are the key properties of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea?
1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea has a molecular weight of 325.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea is sourced from PubChem (CID 52947605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).