2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid

C14H17N3O2S — CID 21004046

IUPAC2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(CN(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-9(14(18)19)20-13-10-6-4-5-7-11(10)15-12(16-13)8-17(2)3/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyLAYXAGROZULYFM-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid

2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid (PubChem CID 21004046) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid
PubChem CID21004046
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(CN(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-9(14(18)19)20-13-10-6-4-5-7-11(10)15-12(16-13)8-17(2)3/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyLAYXAGROZULYFM-UHFFFAOYSA-N
XLogP2.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]propanoic acid
CID 21003994
(2R)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
CID 9118406
(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
CID 9118404
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
CID 21004008
N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
N-[(4-fluorophenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667491
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145085
1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 16581408
N-[(4-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46687739
(2R)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7283972
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid (CID 21004046) is 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid is CC(Sc1nc(CN(C)C)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid?
The InChIKey is LAYXAGROZULYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(14(18)19)20-13-10-6-4-5-7-11(10)15-12(16-13)8-17(2)3/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid?
2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 21004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).