methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate

C23H19ClN6O3 — CID 69427782

IUPACmethyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(N)ncc2-c2cccc(Cl)c2)cn1C(C(N)=O)c1ccccn1
InChIInChI=1S/C23H19ClN6O3/c1-33-22(32)18-10-14(12-30(18)20(21(25)31)17-7-2-3-8-27-17)19-16(11-28-23(26)29-19)13-5-4-6-15(24)9-13/h2-12,20H,1H3,(H2,25,31)(H2,26,28,29)
InChIKeyOZVXNWLCTHKELL-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.10
Rot. Bonds6

About methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate (PubChem CID 69427782) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate
PubChem CID69427782
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Namemethyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(N)ncc2-c2cccc(Cl)c2)cn1C(C(N)=O)c1ccccn1
InChIInChI=1S/C23H19ClN6O3/c1-33-22(32)18-10-14(12-30(18)20(21(25)31)17-7-2-3-8-27-17)19-16(11-28-23(26)29-19)13-5-4-6-15(24)9-13/h2-12,20H,1H3,(H2,25,31)(H2,26,28,29)
InChIKeyOZVXNWLCTHKELL-UHFFFAOYSA-N
XLogP3.10
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate (CID 69427782) is methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate is COC(=O)c1cc(-c2nc(N)ncc2-c2cccc(Cl)c2)cn1C(C(N)=O)c1ccccn1.
What is the InChIKey of methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate?
The InChIKey is OZVXNWLCTHKELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-33-22(32)18-10-14(12-30(18)20(21(25)31)17-7-2-3-8-27-17)19-16(11-28-23(26)29-19)13-5-4-6-15(24)9-13/h2-12,20H,1H3,(H2,25,31)(H2,26,28,29).
What are the key properties of methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate has a molecular weight of 462.90 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1-(2-amino-2-oxo-1-pyridin-2-ylethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 69427782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).