2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine

C13H20N4O2S — CID 79905350

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SC2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C13H20N4O2S/c14-10-7-11(15)17-12(16-10)20-9-1-4-19-13(8-9)2-5-18-6-3-13/h7,9H,1-6,8H2,(H4,14,15,16,17)
InChIKeyCLIKZIGSMIZBEP-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.46
Rot. Bonds2

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 79905350) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
PubChem CID79905350
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SC2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C13H20N4O2S/c14-10-7-11(15)17-12(16-10)20-9-1-4-19-13(8-9)2-5-18-6-3-13/h7,9H,1-6,8H2,(H4,14,15,16,17)
InChIKeyCLIKZIGSMIZBEP-UHFFFAOYSA-N
XLogP1.46
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 79906433
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630436
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
CID 79909287
[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 79901182
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine (CID 79905350) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SC2CCOC3(CCOCC3)C2)n1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is CLIKZIGSMIZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c14-10-7-11(15)17-12(16-10)20-9-1-4-19-13(8-9)2-5-18-6-3-13/h7,9H,1-6,8H2,(H4,14,15,16,17).
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine?
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 296.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 79905350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).