methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate

C22H17FN4O2 — CID 162346547

IUPACmethyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccc2nc(-c3ccc(F)cc3)nc(C)c2c1N
InChIInChI=1S/C22H17FN4O2/c1-12-18-17(27-21(26-12)13-5-7-14(23)8-6-13)10-9-15(19(18)24)20-16(22(28)29-2)4-3-11-25-20/h3-11H,24H2,1-2H3
InChIKeyFOHISQQFOKODTR-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.18
Rot. Bonds3

About methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate

methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate (PubChem CID 162346547) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate
PubChem CID162346547
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Namemethyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccc2nc(-c3ccc(F)cc3)nc(C)c2c1N
InChIInChI=1S/C22H17FN4O2/c1-12-18-17(27-21(26-12)13-5-7-14(23)8-6-13)10-9-15(19(18)24)20-16(22(28)29-2)4-3-11-25-20/h3-11H,24H2,1-2H3
InChIKeyFOHISQQFOKODTR-UHFFFAOYSA-N
XLogP4.18
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-amino-6,7,8,9-tetrahydro-2-methyl-4-phenylbenzo(1,8)naphthyridine-3-carboxylate
CID 6918662
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-6-yl]-benzoic acid methyl ester
CID 10157755
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
ethyl 5-[[5-[(1S)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyridine-2-carboxylate
CID 68078822
Ethyl 4-[(6-methylquinazolin-4-yl)amino]benzoate
CID 721015
Methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate (CID 162346547) is methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-c1ccc2nc(-c3ccc(F)cc3)nc(C)c2c1N.
What is the InChIKey of methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate?
The InChIKey is FOHISQQFOKODTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c1-12-18-17(27-21(26-12)13-5-7-14(23)8-6-13)10-9-15(19(18)24)20-16(22(28)29-2)4-3-11-25-20/h3-11H,24H2,1-2H3.
What are the key properties of methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate?
methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 162346547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).