1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H20N6O3S — CID 56929340

IUPAC1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C19H20N6O3S/c1-25(2)18-21-12-17(13-22-18)29(27,28)16-7-5-15(6-8-16)24-19(26)23-11-14-4-3-9-20-10-14/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26)
InChIKeyHUGIXPJCXGGFEV-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.09
Rot. Bonds6

About 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929340) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929340
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C19H20N6O3S/c1-25(2)18-21-12-17(13-22-18)29(27,28)16-7-5-15(6-8-16)24-19(26)23-11-14-4-3-9-20-10-14/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26)
InChIKeyHUGIXPJCXGGFEV-UHFFFAOYSA-N
XLogP2.09
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929340) is 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1.
What is the InChIKey of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HUGIXPJCXGGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-25(2)18-21-12-17(13-22-18)29(27,28)16-7-5-15(6-8-16)24-19(26)23-11-14-4-3-9-20-10-14/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 412.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).