2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid

C31H29N5O3 — CID 176864236

IUPAC2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc(-c4cc(C)nc(C)n4)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C31H29N5O3/c1-17-14-24(19(3)33-26-9-7-6-8-23(26)31(38)39)28-25(15-17)30(37)36(5)29(35-28)22-12-10-21(11-13-22)27-16-18(2)32-20(4)34-27/h6-16,19,33H,1-5H3,(H,38,39)/t19-/m1/s1
InChIKeyCZRKFHYNZWZONV-LJQANCHMSA-N
MW519.61 g/mol
LogP5.85
Rot. Bonds6

About 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 176864236) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
PubChem CID176864236
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc(-c4cc(C)nc(C)n4)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C31H29N5O3/c1-17-14-24(19(3)33-26-9-7-6-8-23(26)31(38)39)28-25(15-17)30(37)36(5)29(35-28)22-12-10-21(11-13-22)27-16-18(2)32-20(4)34-27/h6-16,19,33H,1-5H3,(H,38,39)/t19-/m1/s1
InChIKeyCZRKFHYNZWZONV-LJQANCHMSA-N
XLogP5.85
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864526
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864880
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid (CID 176864236) is 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(-c3ccc(-c4cc(C)nc(C)n4)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
The InChIKey is CZRKFHYNZWZONV-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-17-14-24(19(3)33-26-9-7-6-8-23(26)31(38)39)28-25(15-17)30(37)36(5)29(35-28)22-12-10-21(11-13-22)27-16-18(2)32-20(4)34-27/h6-16,19,33H,1-5H3,(H,38,39)/t19-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 519.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 176864236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).