2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one

C34H27ClF18N6O2 — CID 159250957

IUPAC2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O.CCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H13ClF9N3O.C17H14F9N3O/c1-3-7(2)30-13(31)11(18)12(17(25,26)27)29-14(30)28-10-6-8(15(19,20)21)4-5-9(10)16(22,23)24;1-3-8(2)29-13(30)7-12(17(24,25)26)28-14(29)27-11-6-9(15(18,19)20)4-5-10(11)16(21,22)23/h4-7H,3H2,1-2H3,(H,28,29);4-8H,3H2,1-2H3,(H,27,28)
InChIKeyKVHFUNSMURTYEO-UHFFFAOYSA-N
MW929.05 g/mol
LogP12.68
Rot. Bonds8

About 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one

2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 159250957) has the molecular formula C34H27ClF18N6O2 and a molecular weight of 929.05 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID159250957
Molecular FormulaC34H27ClF18N6O2
Molecular Weight929.05 g/mol
Exact Mass928.16
IUPAC Name2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O.CCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H13ClF9N3O.C17H14F9N3O/c1-3-7(2)30-13(31)11(18)12(17(25,26)27)29-14(30)28-10-6-8(15(19,20)21)4-5-9(10)16(22,23)24;1-3-8(2)29-13(30)7-12(17(24,25)26)28-14(29)27-11-6-9(15(18,19)20)4-5-10(11)16(21,22)23/h4-7H,3H2,1-2H3,(H,28,29);4-8H,3H2,1-2H3,(H,27,28)
InChIKeyKVHFUNSMURTYEO-UHFFFAOYSA-N
XLogP12.68
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.05
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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Related Compounds

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549230
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907589
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one
CID 162547924
2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907501
5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907579
2-(2,5-dichloroanilino)-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549210
2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
CID 159105148
5-chloro-2-[4-chloro-2,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907577
2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907499

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one (CID 159250957) is 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one is CCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O.CCC(C)n1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is KVHFUNSMURTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF9N3O.C17H14F9N3O/c1-3-7(2)30-13(31)11(18)12(17(25,26)27)29-14(30)28-10-6-8(15(19,20)21)4-5-9(10)16(22,23)24;1-3-8(2)29-13(30)7-12(17(24,25)26)28-14(29)27-11-6-9(15(18,19)20)4-5-10(11)16(21,22)23/h4-7H,3H2,1-2H3,(H,28,29);4-8H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 929.05 g/mol, XLogP of 12.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 159250957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).