methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C32H39ClFN9O6 — CID 139459908

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)CCC3(C)NN3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C32H39ClFN9O6/c1-32(40-41-32)8-5-27(44)36-11-13-47-15-16-48-14-12-43-18-23(39-42-43)19-49-20-26-28(31(45)46-2)29(24-4-3-22(34)17-25(24)33)38-30(37-26)21-6-9-35-10-7-21/h3-4,6-7,9-10,17-18,29,40-41H,5,8,11-16,19-20H2,1-2H3,(H,36,44)(H,37,38)
InChIKeyVDVDLHNZGIWVRB-UHFFFAOYSA-N
MW700.17 g/mol
LogP1.95
Rot. Bonds19

About methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139459908) has the molecular formula C32H39ClFN9O6 and a molecular weight of 700.17 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139459908
Molecular FormulaC32H39ClFN9O6
Molecular Weight700.17 g/mol
Exact Mass699.27
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)CCC3(C)NN3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C32H39ClFN9O6/c1-32(40-41-32)8-5-27(44)36-11-13-47-15-16-48-14-12-43-18-23(39-42-43)19-49-20-26-28(31(45)46-2)29(24-4-3-22(34)17-25(24)33)38-30(37-26)21-6-9-35-10-7-21/h3-4,6-7,9-10,17-18,29,40-41H,5,8,11-16,19-20H2,1-2H3,(H,36,44)(H,37,38)
InChIKeyVDVDLHNZGIWVRB-UHFFFAOYSA-N
XLogP1.95
TPSA194.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.17
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 139459908) is methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)CCC3(C)NN3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VDVDLHNZGIWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN9O6/c1-32(40-41-32)8-5-27(44)36-11-13-47-15-16-48-14-12-43-18-23(39-42-43)19-49-20-26-28(31(45)46-2)29(24-4-3-22(34)17-25(24)33)38-30(37-26)21-6-9-35-10-7-21/h3-4,6-7,9-10,17-18,29,40-41H,5,8,11-16,19-20H2,1-2H3,(H,36,44)(H,37,38).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 700.17 g/mol, XLogP of 1.95, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-[2-[3-(3-methyldiaziridin-3-yl)propanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139459908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).