2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile

C16H19N5O2S — CID 7199529

IUPAC2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile
SMILESCn1c(=O)c2c(SCC#N)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C16H19N5O2S/c1-20-13-11(15(22)21(2)16(20)23)14(24-9-8-17)19-12(18-13)10-6-4-3-5-7-10/h10H,3-7,9H2,1-2H3
InChIKeyGGXCFKREJBCDQR-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.69
Rot. Bonds3

About 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile

2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile (PubChem CID 7199529) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile
PubChem CID7199529
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile
SMILESCn1c(=O)c2c(SCC#N)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C16H19N5O2S/c1-20-13-11(15(22)21(2)16(20)23)14(24-9-8-17)19-12(18-13)10-6-4-3-5-7-10/h10H,3-7,9H2,1-2H3
InChIKeyGGXCFKREJBCDQR-UHFFFAOYSA-N
XLogP1.69
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile?
The IUPAC name of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile (CID 7199529) is 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile is Cn1c(=O)c2c(SCC#N)nc(C3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile?
The InChIKey is GGXCFKREJBCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-20-13-11(15(22)21(2)16(20)23)14(24-9-8-17)19-12(18-13)10-6-4-3-5-7-10/h10H,3-7,9H2,1-2H3.
What are the key properties of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile?
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile has a molecular weight of 345.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetonitrile is sourced from PubChem (CID 7199529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).