6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile

C19H20N6O2S — CID 133391658

IUPAC6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
SMILESCCCn1c(=O)n(C)c(=O)c2c(Sc3cccc(C#N)n3)nc(C(C)C)nc21
InChIInChI=1S/C19H20N6O2S/c1-5-9-25-16-14(18(26)24(4)19(25)27)17(23-15(22-16)11(2)3)28-13-8-6-7-12(10-20)21-13/h6-8,11H,5,9H2,1-4H3
InChIKeyQADHHKBOJHRUOI-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.44
Rot. Bonds5

About 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile

6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile (PubChem CID 133391658) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
PubChem CID133391658
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
SMILESCCCn1c(=O)n(C)c(=O)c2c(Sc3cccc(C#N)n3)nc(C(C)C)nc21
InChIInChI=1S/C19H20N6O2S/c1-5-9-25-16-14(18(26)24(4)19(25)27)17(23-15(22-16)11(2)3)28-13-8-6-7-12(10-20)21-13/h6-8,11H,5,9H2,1-4H3
InChIKeyQADHHKBOJHRUOI-UHFFFAOYSA-N
XLogP2.44
TPSA106.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile?
The IUPAC name of 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile (CID 133391658) is 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile is CCCn1c(=O)n(C)c(=O)c2c(Sc3cccc(C#N)n3)nc(C(C)C)nc21.
What is the InChIKey of 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile?
The InChIKey is QADHHKBOJHRUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-5-9-25-16-14(18(26)24(4)19(25)27)17(23-15(22-16)11(2)3)28-13-8-6-7-12(10-20)21-13/h6-8,11H,5,9H2,1-4H3.
What are the key properties of 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile?
6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile has a molecular weight of 396.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 133391658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).