methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate

C18H16ClF4N3O2 — CID 67094576

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C18H16ClF4N3O2/c1-28-17(27)14-13(19)16(26-15(25-14)9-5-6-9)24-8-12(20)10-3-2-4-11(7-10)18(21,22)23/h2-4,7,9,12H,5-6,8H2,1H3,(H,24,25,26)
InChIKeyISLVPMMBFWLTAQ-UHFFFAOYSA-N
MW417.79 g/mol
LogP4.94
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate (PubChem CID 67094576) has the molecular formula C18H16ClF4N3O2 and a molecular weight of 417.79 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate
PubChem CID67094576
Molecular FormulaC18H16ClF4N3O2
Molecular Weight417.79 g/mol
Exact Mass417.09
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C18H16ClF4N3O2/c1-28-17(27)14-13(19)16(26-15(25-14)9-5-6-9)24-8-12(20)10-3-2-4-11(7-10)18(21,22)23/h2-4,7,9,12H,5-6,8H2,1H3,(H,24,25,26)
InChIKeyISLVPMMBFWLTAQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220726
methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
CID 58220874
methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate
CID 140564379
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220831
methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
CID 58220652
1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
CID 159364379
1-[5-chloro-2-cyclopropyl-6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]ethanone
CID 143824939
6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 164897536
methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 117243206
methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 87340551
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate (CID 67094576) is methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate?
The InChIKey is ISLVPMMBFWLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O2/c1-28-17(27)14-13(19)16(26-15(25-14)9-5-6-9)24-8-12(20)10-3-2-4-11(7-10)18(21,22)23/h2-4,7,9,12H,5-6,8H2,1H3,(H,24,25,26).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate has a molecular weight of 417.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).