2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol

C13H17N3OS — CID 103683883

IUPAC2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
SMILESCSC(CO)C(C)Nc1ncnc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-9(12(7-17)18-2)16-13-10-5-3-4-6-11(10)14-8-15-13/h3-6,8-9,12,17H,7H2,1-2H3,(H,14,15,16)
InChIKeyJNNDBGVRGVMMOZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.15
Rot. Bonds5

About 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol

2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol (PubChem CID 103683883) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
PubChem CID103683883
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
SMILESCSC(CO)C(C)Nc1ncnc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-9(12(7-17)18-2)16-13-10-5-3-4-6-11(10)14-8-15-13/h3-6,8-9,12,17H,7H2,1-2H3,(H,14,15,16)
InChIKeyJNNDBGVRGVMMOZ-UHFFFAOYSA-N
XLogP2.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
CID 113464432
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163694
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
3-methyl-4-(quinazolin-4-ylamino)butan-1-ol
CID 66106208
N-(1-chloro-3-methylbutan-2-yl)quinazolin-4-amine
CID 79266861
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163553
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
N-heptan-2-ylquinazolin-4-amine
CID 54950682
N-(1-chloro-4-methylpentan-2-yl)quinazolin-4-amine
CID 65029030
4-methyl-3-N-quinazolin-4-ylpentane-1,3-diamine
CID 114178266

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol (CID 103683883) is 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol is CSC(CO)C(C)Nc1ncnc2ccccc12.
What is the InChIKey of 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol?
The InChIKey is JNNDBGVRGVMMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(12(7-17)18-2)16-13-10-5-3-4-6-11(10)14-8-15-13/h3-6,8-9,12,17H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol?
2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol has a molecular weight of 263.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol is sourced from PubChem (CID 103683883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).