methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate

C25H24N4O2 — CID 138501309

IUPACmethyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate
SMILESCCC(C)c1cnc(Nc2ccc3c(-c4ccccc4)ncnc3c2)c(C(=O)OC)c1
InChIInChI=1S/C25H24N4O2/c1-4-16(2)18-12-21(25(30)31-3)24(26-14-18)29-19-10-11-20-22(13-19)27-15-28-23(20)17-8-6-5-7-9-17/h5-16H,4H2,1-3H3,(H,26,29)
InChIKeyQOIVXJWEBZOTND-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.74
Rot. Bonds6

About methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate

methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate (PubChem CID 138501309) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate
PubChem CID138501309
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Namemethyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate
SMILESCCC(C)c1cnc(Nc2ccc3c(-c4ccccc4)ncnc3c2)c(C(=O)OC)c1
InChIInChI=1S/C25H24N4O2/c1-4-16(2)18-12-21(25(30)31-3)24(26-14-18)29-19-10-11-20-22(13-19)27-15-28-23(20)17-8-6-5-7-9-17/h5-16H,4H2,1-3H3,(H,26,29)
InChIKeyQOIVXJWEBZOTND-UHFFFAOYSA-N
XLogP5.74
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate (CID 138501309) is methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate is CCC(C)c1cnc(Nc2ccc3c(-c4ccccc4)ncnc3c2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate?
The InChIKey is QOIVXJWEBZOTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-4-16(2)18-12-21(25(30)31-3)24(26-14-18)29-19-10-11-20-22(13-19)27-15-28-23(20)17-8-6-5-7-9-17/h5-16H,4H2,1-3H3,(H,26,29).
What are the key properties of methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate?
methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yl-2-[(4-phenylquinazolin-7-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 138501309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).