2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid

C14H17N3O2S — CID 165499128

IUPAC2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCC(C)Cc1nc(SCC(=O)O)c2cc(N)ccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(2)5-12-16-11-4-3-9(15)6-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7,15H2,1-2H3,(H,18,19)
InChIKeyRSWVMJPRRIIRAJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.59
Rot. Bonds5

About 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid

2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid (PubChem CID 165499128) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
PubChem CID165499128
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCC(C)Cc1nc(SCC(=O)O)c2cc(N)ccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(2)5-12-16-11-4-3-9(15)6-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7,15H2,1-2H3,(H,18,19)
InChIKeyRSWVMJPRRIIRAJ-UHFFFAOYSA-N
XLogP2.59
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid (CID 165499128) is 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid is CC(C)Cc1nc(SCC(=O)O)c2cc(N)ccc2n1.
What is the InChIKey of 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The InChIKey is RSWVMJPRRIIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8(2)5-12-16-11-4-3-9(15)6-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7,15H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 165499128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).