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

C20H16ClN5O2 — CID 52945251

IUPAC1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c21
InChIInChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-16-8-6-15(7-9-16)25-20(27)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H2,24,25,27)
InChIKeyOBLUCHWLRQMNTM-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.06
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52945251) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52945251
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c21
InChIInChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-16-8-6-15(7-9-16)25-20(27)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H2,24,25,27)
InChIKeyOBLUCHWLRQMNTM-UHFFFAOYSA-N
XLogP5.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52945251) is 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is OBLUCHWLRQMNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-16-8-6-15(7-9-16)25-20(27)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 393.83 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52945251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).