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

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Related Compounds

Methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220567
Methyl 5-chloro-2-cyclopropyl-6-[(3-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
CID 58220573
Methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate
CID 58220578
Methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
CID 58220632
Methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate
CID 58220651
Methyl 5-chloro-2-cyclopropyl-6-[(3,5-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 58220672
Methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 58220677
5-Chloro-2-cyclopropyl-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylic acid
CID 58220690
Methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-propylamino]pyrimidine-4-carboxylate
CID 58220702
Methyl 6-[[2-(2-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220709
Methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate
CID 58220712
Methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate
CID 58220716

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).