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

C16H14Cl2FN3O2 — CID 58220651

IUPACmethyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccc(Cl)cc2F)c1Cl
InChIInChI=1S/C16H14Cl2FN3O2/c1-24-16(23)13-12(18)15(22-14(21-13)8-2-3-8)20-7-9-4-5-10(17)6-11(9)19/h4-6,8H,2-3,7H2,1H3,(H,20,21,22)
InChIKeyXVNSVRKWCDDEEB-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.20
Rot. Bonds5

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

methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220651) has the molecular formula C16H14Cl2FN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220651
Molecular FormulaC16H14Cl2FN3O2
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Namemethyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccc(Cl)cc2F)c1Cl
InChIInChI=1S/C16H14Cl2FN3O2/c1-24-16(23)13-12(18)15(22-14(21-13)8-2-3-8)20-7-9-4-5-10(17)6-11(9)19/h4-6,8H,2-3,7H2,1H3,(H,20,21,22)
InChIKeyXVNSVRKWCDDEEB-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate (CID 58220651) is methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2ccc(Cl)cc2F)c1Cl.
What is the InChIKey of methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is XVNSVRKWCDDEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3O2/c1-24-16(23)13-12(18)15(22-14(21-13)8-2-3-8)20-7-9-4-5-10(17)6-11(9)19/h4-6,8H,2-3,7H2,1H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate?
methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 370.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(4-chloro-2-fluorophenyl)methylamino]-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).