methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

C17H17BrClN3O2 — CID 58220831

IUPACmethyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC(C)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C17H17BrClN3O2/c1-9(10-5-7-12(18)8-6-10)20-16-13(19)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyDBZDDNABAIUOHR-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.73
Rot. Bonds5

About methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220831) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220831
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC Namemethyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC(C)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C17H17BrClN3O2/c1-9(10-5-7-12(18)8-6-10)20-16-13(19)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyDBZDDNABAIUOHR-UHFFFAOYSA-N
XLogP4.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-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 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220726
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
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate
CID 58220840
methyl 2-[1-(4-bromophenyl)ethylamino]pyridine-3-carboxylate
CID 60722191
methyl 6-chloro-2-cyclopropyl-5-methylpyrimidine-4-carboxylate
CID 84690746
N-[1-(3-bromophenyl)ethyl]-6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80979147
methyl 5-chloro-2-cyclopropyl-6-[[2-fluoro-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylate
CID 67094576
methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
CID 58220874
methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate
CID 67094639
methyl 5-chloro-2-cyclopropyl-6-[methyl(pyridin-4-yl)amino]pyrimidine-4-carboxylate
CID 67094450

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (CID 58220831) is methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NC(C)c2ccc(Br)cc2)c1Cl.
What is the InChIKey of methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is DBZDDNABAIUOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O2/c1-9(10-5-7-12(18)8-6-10)20-16-13(19)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 410.70 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(4-bromophenyl)ethylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).