4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid

C19H19FN4O2 — CID 140576302

IUPAC4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
SMILESCCNC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(F)c1
InChIInChI=1S/C19H19FN4O2/c1-2-21-10-16(12-5-3-6-13(20)9-12)24-18-14-7-4-8-15(19(25)26)17(14)22-11-23-18/h3-9,11,16,21H,2,10H2,1H3,(H,25,26)(H,22,23,24)/t16-/m1/s1
InChIKeyYEJUZEZBIVNHEQ-MRXNPFEDSA-N
MW354.39 g/mol
LogP3.23
Rot. Bonds7

About 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid

4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140576302) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID140576302
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
SMILESCCNC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(F)c1
InChIInChI=1S/C19H19FN4O2/c1-2-21-10-16(12-5-3-6-13(20)9-12)24-18-14-7-4-8-15(19(25)26)17(14)22-11-23-18/h3-9,11,16,21H,2,10H2,1H3,(H,25,26)(H,22,23,24)/t16-/m1/s1
InChIKeyYEJUZEZBIVNHEQ-MRXNPFEDSA-N
XLogP3.23
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
CID 140638619
4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 46869452
4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 46869381
4-[[(1S)-2-(ethylamino)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 142799784
4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788365
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057
2-ethyl-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 56651606
4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
CID 140638583

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid (CID 140576302) is 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid is CCNC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is YEJUZEZBIVNHEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-21-10-16(12-5-3-6-13(20)9-12)24-18-14-7-4-8-15(19(25)26)17(14)22-11-23-18/h3-9,11,16,21H,2,10H2,1H3,(H,25,26)(H,22,23,24)/t16-/m1/s1.
What are the key properties of 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140576302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).