2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H27N3OS — CID 135861930

IUPAC2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(CC1=C(C)CCCC1(C)C)CC2
InChIInChI=1S/C18H27N3OS/c1-12-6-5-8-18(2,3)14(12)11-21-9-7-15-13(10-21)16(22)20-17(19-15)23-4/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyMMZXJBKALXPXLX-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.38
Rot. Bonds3

About 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861930) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861930
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(CC1=C(C)CCCC1(C)C)CC2
InChIInChI=1S/C18H27N3OS/c1-12-6-5-8-18(2,3)14(12)11-21-9-7-15-13(10-21)16(22)20-17(19-15)23-4/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyMMZXJBKALXPXLX-UHFFFAOYSA-N
XLogP3.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861930) is 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(CC1=C(C)CCCC1(C)C)CC2.
What is the InChIKey of 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MMZXJBKALXPXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-12-6-5-8-18(2,3)14(12)11-21-9-7-15-13(10-21)16(22)20-17(19-15)23-4/h5-11H2,1-4H3,(H,19,20,22).
What are the key properties of 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 333.50 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).