methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate

C18H18Cl2FN3O2 — CID 58220712

IUPACmethyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(C)(F)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C18H18Cl2FN3O2/c1-18(21,11-4-3-5-12(19)8-11)9-22-16-13(20)14(17(25)26-2)23-15(24-16)10-6-7-10/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,23,24)
InChIKeyUBMZMYHDVJBXLY-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.74
Rot. Bonds6

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

methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220712) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220712
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC Namemethyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC(C)(F)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C18H18Cl2FN3O2/c1-18(21,11-4-3-5-12(19)8-11)9-22-16-13(20)14(17(25)26-2)23-15(24-16)10-6-7-10/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,23,24)
InChIKeyUBMZMYHDVJBXLY-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.74
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-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate (CID 58220712) is methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCC(C)(F)c2cccc(Cl)c2)c1Cl.
What is the InChIKey of methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is UBMZMYHDVJBXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c1-18(21,11-4-3-5-12(19)8-11)9-22-16-13(20)14(17(25)26-2)23-15(24-16)10-6-7-10/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate?
methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[[2-(3-chlorophenyl)-2-fluoropropyl]amino]-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).