4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid

C20H21FN4O3 — CID 140638619

IUPAC4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
SMILESCOc1cc(C(=O)O)c2ncnc(N[C@H](CN(C)C)c3cccc(F)c3)c2c1
InChIInChI=1S/C20H21FN4O3/c1-25(2)10-17(12-5-4-6-13(21)7-12)24-19-15-8-14(28-3)9-16(20(26)27)18(15)22-11-23-19/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/m1/s1
InChIKeyQEEOHNSECPXONZ-QGZVFWFLSA-N
MW384.41 g/mol
LogP3.19
Rot. Bonds7

About 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid

4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid (PubChem CID 140638619) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
PubChem CID140638619
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
SMILESCOc1cc(C(=O)O)c2ncnc(N[C@H](CN(C)C)c3cccc(F)c3)c2c1
InChIInChI=1S/C20H21FN4O3/c1-25(2)10-17(12-5-4-6-13(21)7-12)24-19-15-8-14(28-3)9-16(20(26)27)18(15)22-11-23-19/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/m1/s1
InChIKeyQEEOHNSECPXONZ-QGZVFWFLSA-N
XLogP3.19
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
4-[[(1R)-1-(3-chlorophenyl)butyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 158319188
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
CID 140638583
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523
4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-fluorophenoxy)acetamide
CID 47011877
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057
4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid (CID 140638619) is 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid is COc1cc(C(=O)O)c2ncnc(N[C@H](CN(C)C)c3cccc(F)c3)c2c1.
What is the InChIKey of 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid?
The InChIKey is QEEOHNSECPXONZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-25(2)10-17(12-5-4-6-13(21)7-12)24-19-15-8-14(28-3)9-16(20(26)27)18(15)22-11-23-19/h4-9,11,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid?
4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid is sourced from PubChem (CID 140638619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).