5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one

C17H18N4OS — CID 135433918

IUPAC5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnc(N(C)C)c3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N4OS/c1-10-5-6-13-15(17(22)20-11(2)19-13)16(10)23-12-7-8-18-14(9-12)21(3)4/h5-9H,1-4H3,(H,19,20,22)
InChIKeyAACJTZPLTQRLEF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.15
Rot. Bonds3

About 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one

5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one (PubChem CID 135433918) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
PubChem CID135433918
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnc(N(C)C)c3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N4OS/c1-10-5-6-13-15(17(22)20-11(2)19-13)16(10)23-12-7-8-18-14(9-12)21(3)4/h5-9H,1-4H3,(H,19,20,22)
InChIKeyAACJTZPLTQRLEF-UHFFFAOYSA-N
XLogP3.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1441127
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CID 7424397
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CID 13557481
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CID 16029969
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CID 135464152
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CID 135464205
CID 135464205

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The IUPAC name of 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one (CID 135433918) is 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one is Cc1nc2ccc(C)c(Sc3ccnc(N(C)C)c3)c2c(=O)[nH]1.
What is the InChIKey of 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The InChIKey is AACJTZPLTQRLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10-5-6-13-15(17(22)20-11(2)19-13)16(10)23-12-7-8-18-14(9-12)21(3)4/h5-9H,1-4H3,(H,19,20,22).
What are the key properties of 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one has a molecular weight of 326.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)-4-pyridinyl]sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 135433918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).