1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea

C10H9F3N6O2S — CID 58712492

IUPAC1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea
SMILESCNC(=O)Nc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C10H9F3N6O2S/c1-14-9(21)18-6-7(20)19-22-8(6)17-5-2-4(10(11,12)13)15-3-16-5/h2-3H,1H3,(H,19,20)(H2,14,18,21)(H,15,16,17)
InChIKeyVNBNHPKXPGZJHR-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.74
Rot. Bonds3

About 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea

1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea (PubChem CID 58712492) has the molecular formula C10H9F3N6O2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea
PubChem CID58712492
Molecular FormulaC10H9F3N6O2S
Molecular Weight334.28 g/mol
Exact Mass334.05
IUPAC Name1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea
SMILESCNC(=O)Nc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C10H9F3N6O2S/c1-14-9(21)18-6-7(20)19-22-8(6)17-5-2-4(10(11,12)13)15-3-16-5/h2-3H,1H3,(H,19,20)(H2,14,18,21)(H,15,16,17)
InChIKeyVNBNHPKXPGZJHR-UHFFFAOYSA-N
XLogP1.74
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea?
The IUPAC name of 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea (CID 58712492) is 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea?
The canonical SMILES for 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea is CNC(=O)Nc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O.
What is the InChIKey of 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea?
The InChIKey is VNBNHPKXPGZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O2S/c1-14-9(21)18-6-7(20)19-22-8(6)17-5-2-4(10(11,12)13)15-3-16-5/h2-3H,1H3,(H,19,20)(H2,14,18,21)(H,15,16,17).
What are the key properties of 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea?
1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea has a molecular weight of 334.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazol-4-yl]urea is sourced from PubChem (CID 58712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).