methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

C17H16BrClFN3O2 — CID 58220726

IUPACmethyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)10-2-3-10)21-8-12(20)9-4-6-11(18)7-5-9/h4-7,10,12H,2-3,8H2,1H3,(H,21,22,23)
InChIKeySKPFZYDHSIUSJW-UHFFFAOYSA-N
MW428.69 g/mol
LogP4.68
Rot. Bonds6

About methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220726) has the molecular formula C17H16BrClFN3O2 and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220726
Molecular FormulaC17H16BrClFN3O2
Molecular Weight428.69 g/mol
Exact Mass427.01
IUPAC Namemethyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)10-2-3-10)21-8-12(20)9-4-6-11(18)7-5-9/h4-7,10,12H,2-3,8H2,1H3,(H,21,22,23)
InChIKeySKPFZYDHSIUSJW-UHFFFAOYSA-N
XLogP4.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (CID 58220726) is methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCC(F)c2ccc(Br)cc2)c1Cl.
What is the InChIKey of methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is SKPFZYDHSIUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)10-2-3-10)21-8-12(20)9-4-6-11(18)7-5-9/h4-7,10,12H,2-3,8H2,1H3,(H,21,22,23).
What are the key properties of methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 428.69 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).