1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea

C16H12ClF4N5O3S — CID 10434664

IUPAC1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=O)NC3=NCCS3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H12ClF4N5O3S/c1-25-11(16(19,20)21)6-12(27)26(15(25)29)10-5-9(7(17)4-8(10)18)23-13(28)24-14-22-2-3-30-14/h4-6H,2-3H2,1H3,(H2,22,23,24,28)
InChIKeyHDTCLBSLQSGZQO-UHFFFAOYSA-N
MW465.82 g/mol
LogP2.57
Rot. Bonds2

About 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea

1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea (PubChem CID 10434664) has the molecular formula C16H12ClF4N5O3S and a molecular weight of 465.82 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
PubChem CID10434664
Molecular FormulaC16H12ClF4N5O3S
Molecular Weight465.82 g/mol
Exact Mass465.03
IUPAC Name1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=O)NC3=NCCS3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H12ClF4N5O3S/c1-25-11(16(19,20)21)6-12(27)26(15(25)29)10-5-9(7(17)4-8(10)18)23-13(28)24-14-22-2-3-30-14/h4-6H,2-3H2,1H3,(H2,22,23,24,28)
InChIKeyHDTCLBSLQSGZQO-UHFFFAOYSA-N
XLogP2.57
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea (CID 10434664) is 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=O)NC3=NCCS3)c(Cl)cc2F)c1=O.
What is the InChIKey of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The InChIKey is HDTCLBSLQSGZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O3S/c1-25-11(16(19,20)21)6-12(27)26(15(25)29)10-5-9(7(17)4-8(10)18)23-13(28)24-14-22-2-3-30-14/h4-6H,2-3H2,1H3,(H2,22,23,24,28).
What are the key properties of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea has a molecular weight of 465.82 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 10434664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).