ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate

C38H45Cl2N7O7S — CID 159079407

IUPACethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(OCC)c(Cl)c1.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3.C17H20ClN3O4S/c1-3-28-18-6-5-13(7-17(18)22)9-23-19-16(20(27)29-4-2)10-24-21(25-19)26-11-14-8-15(14)12-26;1-4-24-14-7-6-11(8-13(14)18)9-19-15-12(16(22)25-5-2)10-20-17(21-15)26(3)23/h5-7,10,14-15H,3-4,8-9,11-12H2,1-2H3,(H,23,24,25);6-8,10H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyKAQYWAJZPUYNRA-UHFFFAOYSA-N
MW814.79 g/mol
LogP6.83
Rot. Bonds16

About ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate

ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate (PubChem CID 159079407) has the molecular formula C38H45Cl2N7O7S and a molecular weight of 814.79 g/mol. Its IUPAC name is ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
PubChem CID159079407
Molecular FormulaC38H45Cl2N7O7S
Molecular Weight814.79 g/mol
Exact Mass813.25
IUPAC Nameethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(OCC)c(Cl)c1.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3.C17H20ClN3O4S/c1-3-28-18-6-5-13(7-17(18)22)9-23-19-16(20(27)29-4-2)10-24-21(25-19)26-11-14-8-15(14)12-26;1-4-24-14-7-6-11(8-13(14)18)9-19-15-12(16(22)25-5-2)10-20-17(21-15)26(3)23/h5-7,10,14-15H,3-4,8-9,11-12H2,1-2H3,(H,23,24,25);6-8,10H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyKAQYWAJZPUYNRA-UHFFFAOYSA-N
XLogP6.83
TPSA166.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.79
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate (CID 159079407) is ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(OCC)c(Cl)c1.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(OCC)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The InChIKey is KAQYWAJZPUYNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3.C17H20ClN3O4S/c1-3-28-18-6-5-13(7-17(18)22)9-23-19-16(20(27)29-4-2)10-24-21(25-19)26-11-14-8-15(14)12-26;1-4-24-14-7-6-11(8-13(14)18)9-19-15-12(16(22)25-5-2)10-20-17(21-15)26(3)23/h5-7,10,14-15H,3-4,8-9,11-12H2,1-2H3,(H,23,24,25);6-8,10H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate has a molecular weight of 814.79 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate is sourced from PubChem (CID 159079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).