2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C21H32N4O2S — CID 154826791

IUPAC2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCC(CO)CC2)NC2CC(Nc3cccnc3)CCC12
InChIInChI=1S/C21H32N4O2S/c26-12-14-3-6-17(7-4-14)28-13-20-24-19-10-15(5-8-18(19)21(27)25-20)23-16-2-1-9-22-11-16/h1-2,9,11,14-15,17-20,23-24,26H,3-8,10,12-13H2,(H,25,27)
InChIKeyUTDMWETYUTXDBL-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.36
Rot. Bonds6

About 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826791) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826791
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCC(CO)CC2)NC2CC(Nc3cccnc3)CCC12
InChIInChI=1S/C21H32N4O2S/c26-12-14-3-6-17(7-4-14)28-13-20-24-19-10-15(5-8-18(19)21(27)25-20)23-16-2-1-9-22-11-16/h1-2,9,11,14-15,17-20,23-24,26H,3-8,10,12-13H2,(H,25,27)
InChIKeyUTDMWETYUTXDBL-UHFFFAOYSA-N
XLogP2.36
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

US10562891, Example 281
CID 154826960
US10562891, Example 80
CID 154826770
US10562891, Example 100
CID 154826788
US10562891, Example 123
CID 154826807
US10562891, Example 81
CID 154826771
US10562891, Example 86
CID 154826776
US10562891, Example 90
CID 154826780
US10562891, Example 91
CID 154826781
US10562891, Example 92
CID 154826782
US10562891, Example 117
CID 154826801
US10562891, Example 118
CID 154826802

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826791) is 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CSC2CCC(CO)CC2)NC2CC(Nc3cccnc3)CCC12.
What is the InChIKey of 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is UTDMWETYUTXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c26-12-14-3-6-17(7-4-14)28-13-20-24-19-10-15(5-8-18(19)21(27)25-20)23-16-2-1-9-22-11-16/h1-2,9,11,14-15,17-20,23-24,26H,3-8,10,12-13H2,(H,25,27).
What are the key properties of 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 404.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)cyclohexyl]sulfanylmethyl]-7-(pyridin-3-ylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).