4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid

C14H17N3O3S — CID 106161960

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
SMILESCSC(CO)C(C)Nc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H17N3O3S/c1-8(12(6-18)21-2)17-13-10-4-3-9(14(19)20)5-11(10)15-7-16-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyNVNKTNBPDBBQIJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.85
Rot. Bonds6

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid (PubChem CID 106161960) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
PubChem CID106161960
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
SMILESCSC(CO)C(C)Nc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H17N3O3S/c1-8(12(6-18)21-2)17-13-10-4-3-9(14(19)20)5-11(10)15-7-16-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyNVNKTNBPDBBQIJ-UHFFFAOYSA-N
XLogP1.85
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
CID 103683883
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
CID 106230991
4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106162775
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
3-fluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106161995
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163694
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid (CID 106161960) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid is CSC(CO)C(C)Nc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid?
The InChIKey is NVNKTNBPDBBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(12(6-18)21-2)17-13-10-4-3-9(14(19)20)5-11(10)15-7-16-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,19,20)(H,15,16,17).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 106161960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).