methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate

C17H18ClFN4O2 — CID 66778465

IUPACmethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C1CC1
InChIInChI=1S/C17H18ClFN4O2/c1-23(2)14-10(18)7-6-9(12(14)19)16-21-13(17(24)25-3)11(8-4-5-8)15(20)22-16/h6-8H,4-5H2,1-3H3,(H2,20,21,22)
InChIKeyNUPJSVITKOBPPP-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.25
Rot. Bonds4

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

methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate (PubChem CID 66778465) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
PubChem CID66778465
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Namemethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C1CC1
InChIInChI=1S/C17H18ClFN4O2/c1-23(2)14-10(18)7-6-9(12(14)19)16-21-13(17(24)25-3)11(8-4-5-8)15(20)22-16/h6-8H,4-5H2,1-3H3,(H2,20,21,22)
InChIKeyNUPJSVITKOBPPP-UHFFFAOYSA-N
XLogP3.25
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate (CID 66778465) is methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C1CC1.
What is the InChIKey of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is NUPJSVITKOBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-23(2)14-10(18)7-6-9(12(14)19)16-21-13(17(24)25-3)11(8-4-5-8)15(20)22-16/h6-8H,4-5H2,1-3H3,(H2,20,21,22).
What are the key properties of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate?
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 66778465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).