(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid

C17H24N4O2S — CID 2061832

IUPAC(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](Nc1nc(CCN(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O2S/c1-21(2)10-8-15-18-13-7-5-4-6-12(13)16(20-15)19-14(17(22)23)9-11-24-3/h4-7,14H,8-11H2,1-3H3,(H,22,23)(H,18,19,20)/t14-/m1/s1
InChIKeyJEFDUCADWSRTOG-CQSZACIVSA-N
MW348.47 g/mol
LogP2.35
Rot. Bonds9

About (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 2061832) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID2061832
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](Nc1nc(CCN(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H24N4O2S/c1-21(2)10-8-15-18-13-7-5-4-6-12(13)16(20-15)19-14(17(22)23)9-11-24-3/h4-7,14H,8-11H2,1-3H3,(H,22,23)(H,18,19,20)/t14-/m1/s1
InChIKeyJEFDUCADWSRTOG-CQSZACIVSA-N
XLogP2.35
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid (CID 2061832) is (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](Nc1nc(CCN(C)C)nc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JEFDUCADWSRTOG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-21(2)10-8-15-18-13-7-5-4-6-12(13)16(20-15)19-14(17(22)23)9-11-24-3/h4-7,14H,8-11H2,1-3H3,(H,22,23)(H,18,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 348.47 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2061832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).