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

C19H29N3OS — CID 135917226

IUPAC2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(CCC1=C(C)CCCC1(C)C)CC2
InChIInChI=1S/C19H29N3OS/c1-13-6-5-9-19(2,3)15(13)7-10-22-11-8-16-14(12-22)17(23)21-18(20-16)24-4/h5-12H2,1-4H3,(H,20,21,23)
InChIKeyMLRXQSGZDZMSBT-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.77
Rot. Bonds4

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

2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917226) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917226
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(CCC1=C(C)CCCC1(C)C)CC2
InChIInChI=1S/C19H29N3OS/c1-13-6-5-9-19(2,3)15(13)7-10-22-11-8-16-14(12-22)17(23)21-18(20-16)24-4/h5-12H2,1-4H3,(H,20,21,23)
InChIKeyMLRXQSGZDZMSBT-UHFFFAOYSA-N
XLogP3.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.77
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-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917226) is 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(CCC1=C(C)CCCC1(C)C)CC2.
What is the InChIKey of 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MLRXQSGZDZMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-13-6-5-9-19(2,3)15(13)7-10-22-11-8-16-14(12-22)17(23)21-18(20-16)24-4/h5-12H2,1-4H3,(H,20,21,23).
What are the key properties of 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).