1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea

C17H15N5O3S — CID 135222900

IUPAC1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1
InChIInChI=1S/C17H15N5O3S/c23-16(21-12-13-6-10-18-11-7-13)22-14-2-4-15(5-3-14)26(24,25)17-19-8-1-9-20-17/h1-11H,12H2,(H2,21,22,23)
InChIKeyQFBYDXZJIHZUPE-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.03
Rot. Bonds5

About 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea

1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea (PubChem CID 135222900) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
PubChem CID135222900
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1
InChIInChI=1S/C17H15N5O3S/c23-16(21-12-13-6-10-18-11-7-13)22-14-2-4-15(5-3-14)26(24,25)17-19-8-1-9-20-17/h1-11H,12H2,(H2,21,22,23)
InChIKeyQFBYDXZJIHZUPE-UHFFFAOYSA-N
XLogP2.03
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea (CID 135222900) is 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The InChIKey is QFBYDXZJIHZUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-16(21-12-13-6-10-18-11-7-13)22-14-2-4-15(5-3-14)26(24,25)17-19-8-1-9-20-17/h1-11H,12H2,(H2,21,22,23).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea has a molecular weight of 369.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea is sourced from PubChem (CID 135222900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).