methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

C14H13BrClN3O3 — CID 58220920

IUPACmethyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccc(Br)o2)c1Cl
InChIInChI=1S/C14H13BrClN3O3/c1-21-14(20)11-10(16)13(19-12(18-11)7-2-3-7)17-6-8-4-5-9(15)22-8/h4-5,7H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyGLYRNGUEYWZVKJ-UHFFFAOYSA-N
MW386.63 g/mol
LogP3.76
Rot. Bonds5

About methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate

methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220920) has the molecular formula C14H13BrClN3O3 and a molecular weight of 386.63 g/mol. Its IUPAC name is methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220920
Molecular FormulaC14H13BrClN3O3
Molecular Weight386.63 g/mol
Exact Mass384.98
IUPAC Namemethyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccc(Br)o2)c1Cl
InChIInChI=1S/C14H13BrClN3O3/c1-21-14(20)11-10(16)13(19-12(18-11)7-2-3-7)17-6-8-4-5-9(15)22-8/h4-5,7H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyGLYRNGUEYWZVKJ-UHFFFAOYSA-N
XLogP3.76
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate (CID 58220920) is methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2ccc(Br)o2)c1Cl.
What is the InChIKey of methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is GLYRNGUEYWZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O3/c1-21-14(20)11-10(16)13(19-12(18-11)7-2-3-7)17-6-8-4-5-9(15)22-8/h4-5,7H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate?
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 386.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).