4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile

C20H21N5O2S — CID 16544522

IUPAC4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(=O)c2c(SCc3ccc(C#N)cc3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O2S/c1-20(2,3)18-22-15-14(17(26)25(5)19(27)24(15)4)16(23-18)28-11-13-8-6-12(10-21)7-9-13/h6-9H,11H2,1-5H3
InChIKeyHRBYNDFKQRDSID-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.49
Rot. Bonds3

About 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile

4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile (PubChem CID 16544522) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
PubChem CID16544522
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(=O)c2c(SCc3ccc(C#N)cc3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O2S/c1-20(2,3)18-22-15-14(17(26)25(5)19(27)24(15)4)16(23-18)28-11-13-8-6-12(10-21)7-9-13/h6-9H,11H2,1-5H3
InChIKeyHRBYNDFKQRDSID-UHFFFAOYSA-N
XLogP2.49
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile (CID 16544522) is 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile is Cn1c(=O)c2c(SCc3ccc(C#N)cc3)nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HRBYNDFKQRDSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-20(2,3)18-22-15-14(17(26)25(5)19(27)24(15)4)16(23-18)28-11-13-8-6-12(10-21)7-9-13/h6-9H,11H2,1-5H3.
What are the key properties of 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile?
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile has a molecular weight of 395.49 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16544522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).