4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid

C18H18N4O2 — CID 140638523

IUPAC4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
SMILESCNC[C@H](Nc1ncnc2c(C(=O)O)cccc12)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-19-10-15(12-6-3-2-4-7-12)22-17-13-8-5-9-14(18(23)24)16(13)20-11-21-17/h2-9,11,15,19H,10H2,1H3,(H,23,24)(H,20,21,22)/t15-/m0/s1
InChIKeyDRDZORRJIMWBEJ-HNNXBMFYSA-N
MW322.37 g/mol
LogP2.70
Rot. Bonds6

About 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid

4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140638523) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
PubChem CID140638523
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
SMILESCNC[C@H](Nc1ncnc2c(C(=O)O)cccc12)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-19-10-15(12-6-3-2-4-7-12)22-17-13-8-5-9-14(18(23)24)16(13)20-11-21-17/h2-9,11,15,19H,10H2,1H3,(H,23,24)(H,20,21,22)/t15-/m0/s1
InChIKeyDRDZORRJIMWBEJ-HNNXBMFYSA-N
XLogP2.70
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033
4-[(2-methoxy-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 77228144
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
4-[[2-(methylamino)-1-phenylethyl]amino]quinoline-8-carboxamide
CID 77408085
4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
CID 140638583
5-methoxy-4-[[2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
CID 46869641
4-[(2-imidazol-1-yl-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 66763023
4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 46869381
4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 46869452

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid (CID 140638523) is 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid is CNC[C@H](Nc1ncnc2c(C(=O)O)cccc12)c1ccccc1.
What is the InChIKey of 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is DRDZORRJIMWBEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-19-10-15(12-6-3-2-4-7-12)22-17-13-8-5-9-14(18(23)24)16(13)20-11-21-17/h2-9,11,15,19H,10H2,1H3,(H,23,24)(H,20,21,22)/t15-/m0/s1.
What are the key properties of 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).