3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea

C17H17ClF4N4O5S — CID 58709437

IUPAC3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NS(=O)(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H17ClF4N4O5S/c1-8(2)24(3)15(28)23-32(30,31)12-6-11(10(19)5-9(12)18)26-14(27)7-13(17(20,21)22)25(4)16(26)29/h5-8H,1-4H3,(H,23,28)
InChIKeyMVEGUCXDDYAKRL-UHFFFAOYSA-N
MW500.86 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea (PubChem CID 58709437) has the molecular formula C17H17ClF4N4O5S and a molecular weight of 500.86 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea
PubChem CID58709437
Molecular FormulaC17H17ClF4N4O5S
Molecular Weight500.86 g/mol
Exact Mass500.05
IUPAC Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NS(=O)(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H17ClF4N4O5S/c1-8(2)24(3)15(28)23-32(30,31)12-6-11(10(19)5-9(12)18)26-14(27)7-13(17(20,21)22)25(4)16(26)29/h5-8H,1-4H3,(H,23,28)
InChIKeyMVEGUCXDDYAKRL-UHFFFAOYSA-N
XLogP2.09
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea?
The IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea (CID 58709437) is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea is CC(C)N(C)C(=O)NS(=O)(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea?
The InChIKey is MVEGUCXDDYAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O5S/c1-8(2)24(3)15(28)23-32(30,31)12-6-11(10(19)5-9(12)18)26-14(27)7-13(17(20,21)22)25(4)16(26)29/h5-8H,1-4H3,(H,23,28).
What are the key properties of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea?
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea has a molecular weight of 500.86 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea is sourced from PubChem (CID 58709437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).