1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

C17H20F3N5O4S — CID 23035907

IUPAC1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESCOc1cc(N(C)C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O4S/c1-25(2)13-10-14(29-3)22-15(21-13)23-16(26)24-30(27,28)12-7-5-4-6-11(12)8-9-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23,24,26)
InChIKeyGFHGTCYXVUUCEA-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.56
Rot. Bonds7

About 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (PubChem CID 23035907) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
PubChem CID23035907
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
SMILESCOc1cc(N(C)C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O4S/c1-25(2)13-10-14(29-3)22-15(21-13)23-16(26)24-30(27,28)12-7-5-4-6-11(12)8-9-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23,24,26)
InChIKeyGFHGTCYXVUUCEA-UHFFFAOYSA-N
XLogP2.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea (CID 23035907) is 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is COc1cc(N(C)C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.
What is the InChIKey of 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
The InChIKey is GFHGTCYXVUUCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4S/c1-25(2)13-10-14(29-3)22-15(21-13)23-16(26)24-30(27,28)12-7-5-4-6-11(12)8-9-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23,24,26).
What are the key properties of 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea?
1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea has a molecular weight of 447.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-methoxypyrimidin-2-yl]-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea is sourced from PubChem (CID 23035907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).