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

C20H17N5O2 — CID 52945860

IUPAC1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c21
InChIInChI=1S/C20H17N5O2/c1-25-11-10-17-18(25)19(22-13-21-17)27-16-9-5-8-15(12-16)24-20(26)23-14-6-3-2-4-7-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyDVGKLXKIGJWHSF-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.40
Rot. Bonds4

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

1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea (PubChem CID 52945860) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
PubChem CID52945860
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c21
InChIInChI=1S/C20H17N5O2/c1-25-11-10-17-18(25)19(22-13-21-17)27-16-9-5-8-15(12-16)24-20(26)23-14-6-3-2-4-7-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyDVGKLXKIGJWHSF-UHFFFAOYSA-N
XLogP4.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The IUPAC name of 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea (CID 52945860) is 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea is Cn1ccc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c21.
What is the InChIKey of 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The InChIKey is DVGKLXKIGJWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25-11-10-17-18(25)19(22-13-21-17)27-16-9-5-8-15(12-16)24-20(26)23-14-6-3-2-4-7-14/h2-13H,1H3,(H2,23,24,26).
What are the key properties of 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea has a molecular weight of 359.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea is sourced from PubChem (CID 52945860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).