methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate

C17H15ClF3N3O2 — CID 58220874

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H15ClF3N3O2/c1-26-16(25)13-12(18)15(24-14(23-13)9-6-7-9)22-8-10-4-2-3-5-11(10)17(19,20)21/h2-5,9H,6-8H2,1H3,(H,22,23,24)
InChIKeyJIYDFXVEHRIUOT-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.42
Rot. Bonds5

About methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate (PubChem CID 58220874) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
PubChem CID58220874
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H15ClF3N3O2/c1-26-16(25)13-12(18)15(24-14(23-13)9-6-7-9)22-8-10-4-2-3-5-11(10)17(19,20)21/h2-5,9H,6-8H2,1H3,(H,22,23,24)
InChIKeyJIYDFXVEHRIUOT-UHFFFAOYSA-N
XLogP4.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate
CID 67094576
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
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
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 158544121
methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220726
methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
CID 58220652
methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate
CID 140564379
methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate
CID 58220775
N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
CID 67094511
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate
CID 58220576
methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220831

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate (CID 58220874) is methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2ccccc2C(F)(F)F)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate?
The InChIKey is JIYDFXVEHRIUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c1-26-16(25)13-12(18)15(24-14(23-13)9-6-7-9)22-8-10-4-2-3-5-11(10)17(19,20)21/h2-5,9H,6-8H2,1H3,(H,22,23,24).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate has a molecular weight of 385.77 g/mol, XLogP of 4.42, 5 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-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).