2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C19H28N4O2S — CID 154826776

IUPAC2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(Nc3ccncc3)CCC12
InChIInChI=1S/C19H28N4O2S/c24-19-16-2-1-14(21-13-3-7-20-8-4-13)11-17(16)22-18(23-19)12-26-15-5-9-25-10-6-15/h3-4,7-8,14-18,22H,1-2,5-6,9-12H2,(H,20,21)(H,23,24)
InChIKeyDJZVJBUETQJYBL-UHFFFAOYSA-N
MW376.53 g/mol
LogP1.99
Rot. Bonds5

About 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826776) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826776
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(Nc3ccncc3)CCC12
InChIInChI=1S/C19H28N4O2S/c24-19-16-2-1-14(21-13-3-7-20-8-4-13)11-17(16)22-18(23-19)12-26-15-5-9-25-10-6-15/h3-4,7-8,14-18,22H,1-2,5-6,9-12H2,(H,20,21)(H,23,24)
InChIKeyDJZVJBUETQJYBL-UHFFFAOYSA-N
XLogP1.99
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826776) is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CSC2CCOCC2)NC2CC(Nc3ccncc3)CCC12.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is DJZVJBUETQJYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c24-19-16-2-1-14(21-13-3-7-20-8-4-13)11-17(16)22-18(23-19)12-26-15-5-9-25-10-6-15/h3-4,7-8,14-18,22H,1-2,5-6,9-12H2,(H,20,21)(H,23,24).
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 376.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).