1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea

C18H14N6O — CID 69025976

IUPAC1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea
SMILESO=C(Nc1ccncc1)N(c1ccccc1)c1ncc2[nH]ccc2n1
InChIInChI=1S/C18H14N6O/c25-18(22-13-6-9-19-10-7-13)24(14-4-2-1-3-5-14)17-21-12-16-15(23-17)8-11-20-16/h1-12,20H,(H,19,22,25)
InChIKeyXSVHUOHWTDTTRR-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.72
Rot. Bonds3

About 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea

1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea (PubChem CID 69025976) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea
PubChem CID69025976
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea
SMILESO=C(Nc1ccncc1)N(c1ccccc1)c1ncc2[nH]ccc2n1
InChIInChI=1S/C18H14N6O/c25-18(22-13-6-9-19-10-7-13)24(14-4-2-1-3-5-14)17-21-12-16-15(23-17)8-11-20-16/h1-12,20H,(H,19,22,25)
InChIKeyXSVHUOHWTDTTRR-UHFFFAOYSA-N
XLogP3.72
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea?
The IUPAC name of 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea (CID 69025976) is 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea.
What is the SMILES notation for 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea?
The canonical SMILES for 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea is O=C(Nc1ccncc1)N(c1ccccc1)c1ncc2[nH]ccc2n1.
What is the InChIKey of 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea?
The InChIKey is XSVHUOHWTDTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c25-18(22-13-6-9-19-10-7-13)24(14-4-2-1-3-5-14)17-21-12-16-15(23-17)8-11-20-16/h1-12,20H,(H,19,22,25).
What are the key properties of 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea?
1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea has a molecular weight of 330.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea is sourced from PubChem (CID 69025976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).