methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate

C20H18Cl3N3O2 — CID 67094639

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC2(C=Cc3cccc(Cl)c3Cl)CC2)c1Cl
InChIInChI=1S/C20H18Cl3N3O2/c1-28-19(27)16-15(23)18(25-17(24-16)12-5-6-12)26-20(9-10-20)8-7-11-3-2-4-13(21)14(11)22/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,24,25,26)
InChIKeyNMJPERXWSFXDKR-UHFFFAOYSA-N
MW438.74 g/mol
LogP5.76
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate (PubChem CID 67094639) has the molecular formula C20H18Cl3N3O2 and a molecular weight of 438.74 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate
PubChem CID67094639
Molecular FormulaC20H18Cl3N3O2
Molecular Weight438.74 g/mol
Exact Mass437.05
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC2(C=Cc3cccc(Cl)c3Cl)CC2)c1Cl
InChIInChI=1S/C20H18Cl3N3O2/c1-28-19(27)16-15(23)18(25-17(24-16)12-5-6-12)26-20(9-10-20)8-7-11-3-2-4-13(21)14(11)22/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,24,25,26)
InChIKeyNMJPERXWSFXDKR-UHFFFAOYSA-N
XLogP5.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate (CID 67094639) is methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NC2(C=Cc3cccc(Cl)c3Cl)CC2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate?
The InChIKey is NMJPERXWSFXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2/c1-28-19(27)16-15(23)18(25-17(24-16)12-5-6-12)26-20(9-10-20)8-7-11-3-2-4-13(21)14(11)22/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,24,25,26).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate has a molecular weight of 438.74 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[[1-[2-(2,3-dichlorophenyl)ethenyl]cyclopropyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67094639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).