1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea

C13H9ClF6N4O3S — CID 90141509

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea
SMILESO=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(Cl)s1
InChIInChI=1S/C13H9ClF6N4O3S/c14-6-1-2-9(28-6)23-11(25)24-10-21-7(26-4-12(15,16)17)3-8(22-10)27-5-13(18,19)20/h1-3H,4-5H2,(H2,21,22,23,24,25)
InChIKeyWANMFVFZXPMJED-UHFFFAOYSA-N
MW450.75 g/mol
LogP4.72
Rot. Bonds6

About 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea (PubChem CID 90141509) has the molecular formula C13H9ClF6N4O3S and a molecular weight of 450.75 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea
PubChem CID90141509
Molecular FormulaC13H9ClF6N4O3S
Molecular Weight450.75 g/mol
Exact Mass450.00
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea
SMILESO=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(Cl)s1
InChIInChI=1S/C13H9ClF6N4O3S/c14-6-1-2-9(28-6)23-11(25)24-10-21-7(26-4-12(15,16)17)3-8(22-10)27-5-13(18,19)20/h1-3H,4-5H2,(H2,21,22,23,24,25)
InChIKeyWANMFVFZXPMJED-UHFFFAOYSA-N
XLogP4.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
CID 90141533
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea
CID 157473255
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 87382535
methyl 5-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24632476
1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
CID 143790021
4-chloro-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 87442280
4-chloro-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 22104151
N-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566189
1-(3-aminopropyl)-3-(5-chlorothiophen-2-yl)urea
CID 117235314
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 87426689
1-(4-bromophenyl)-3-[4-(2,2-difluoro-2-iodoethoxy)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
CID 162556424
1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162556437

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea (CID 90141509) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea.
What is the SMILES notation for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea is O=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(Cl)s1.
What is the InChIKey of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea?
The InChIKey is WANMFVFZXPMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF6N4O3S/c14-6-1-2-9(28-6)23-11(25)24-10-21-7(26-4-12(15,16)17)3-8(22-10)27-5-13(18,19)20/h1-3H,4-5H2,(H2,21,22,23,24,25).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea has a molecular weight of 450.75 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea is sourced from PubChem (CID 90141509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).