3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C14H20N4OS — CID 22125161

IUPAC3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C14H20N4OS/c1-17-12-10(8-15-13(16-12)20-2)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyRDTNEWBIJGIEIC-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.90
Rot. Bonds2

About 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125161) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125161
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C14H20N4OS/c1-17-12-10(8-15-13(16-12)20-2)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyRDTNEWBIJGIEIC-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125161) is 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CSc1ncc2c(n1)N(C)C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RDTNEWBIJGIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-17-12-10(8-15-13(16-12)20-2)9-18(14(17)19)11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 292.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).