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

C15H15N5O2 — CID 52946373

IUPAC1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIInChI=1S/C15H15N5O2/c1-16-15(21)19-10-3-5-11(6-4-10)22-14-13-12(17-9-18-14)7-8-20(13)2/h3-9H,1-2H3,(H2,16,19,21)
InChIKeyDQLNSXWMOVNYKM-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.51
Rot. Bonds3

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

1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52946373) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52946373
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIInChI=1S/C15H15N5O2/c1-16-15(21)19-10-3-5-11(6-4-10)22-14-13-12(17-9-18-14)7-8-20(13)2/h3-9H,1-2H3,(H2,16,19,21)
InChIKeyDQLNSXWMOVNYKM-UHFFFAOYSA-N
XLogP2.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52946373) is 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is CNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1.
What is the InChIKey of 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is DQLNSXWMOVNYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-16-15(21)19-10-3-5-11(6-4-10)22-14-13-12(17-9-18-14)7-8-20(13)2/h3-9H,1-2H3,(H2,16,19,21).
What are the key properties of 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 297.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52946373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).