methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

C17H16BrClFN3O2 — CID 58220567

IUPACmethyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(Br)c2)c1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)9-5-6-9)21-8-12(20)10-3-2-4-11(18)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,21,22,23)
InChIKeyUSAWYJVCVVUGML-UHFFFAOYSA-N
MW428.69 g/mol
LogP4.68
Rot. Bonds6

About methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220567) has the molecular formula C17H16BrClFN3O2 and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220567
Molecular FormulaC17H16BrClFN3O2
Molecular Weight428.69 g/mol
Exact Mass427.01
IUPAC Namemethyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(Br)c2)c1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)9-5-6-9)21-8-12(20)10-3-2-4-11(18)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,21,22,23)
InChIKeyUSAWYJVCVVUGML-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (CID 58220567) is methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCC(F)c2cccc(Br)c2)c1Cl.
What is the InChIKey of methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is USAWYJVCVVUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O2/c1-25-17(24)14-13(19)16(23-15(22-14)9-5-6-9)21-8-12(20)10-3-2-4-11(18)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,21,22,23).
What are the key properties of methyl 6-[[2-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
methyl 6-[[2-(3-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-(3-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).