1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile

C17H17N3O2S — CID 128850542

IUPAC1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCn1c(Sc2ccc3c(c2)CCCC3)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N3O2S/c1-19-15(21)14(10-18)16(20(2)17(19)22)23-13-8-7-11-5-3-4-6-12(11)9-13/h7-9H,3-6H2,1-2H3
InChIKeyICQVPXGBTZVEGI-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.99
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 128850542) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID128850542
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCn1c(Sc2ccc3c(c2)CCCC3)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N3O2S/c1-19-15(21)14(10-18)16(20(2)17(19)22)23-13-8-7-11-5-3-4-6-12(11)9-13/h7-9H,3-6H2,1-2H3
InChIKeyICQVPXGBTZVEGI-UHFFFAOYSA-N
XLogP1.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 128850542) is 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile is Cn1c(Sc2ccc3c(c2)CCCC3)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is ICQVPXGBTZVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-19-15(21)14(10-18)16(20(2)17(19)22)23-13-8-7-11-5-3-4-6-12(11)9-13/h7-9H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 128850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).