7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine

C16H19N3OS — CID 79236526

IUPAC7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1c2cc(OC)ccc2CCC1Sc1ccncn1
InChIInChI=1S/C16H19N3OS/c1-17-16-13-9-12(20-2)5-3-11(13)4-6-14(16)21-15-7-8-18-10-19-15/h3,5,7-10,14,16-17H,4,6H2,1-2H3
InChIKeyYWLDHUNVAOCPNQ-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.85
Rot. Bonds4

About 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine

7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 79236526) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID79236526
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1c2cc(OC)ccc2CCC1Sc1ccncn1
InChIInChI=1S/C16H19N3OS/c1-17-16-13-9-12(20-2)5-3-11(13)4-6-14(16)21-15-7-8-18-10-19-15/h3,5,7-10,14,16-17H,4,6H2,1-2H3
InChIKeyYWLDHUNVAOCPNQ-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 79236526) is 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine is CNC1c2cc(OC)ccc2CCC1Sc1ccncn1.
What is the InChIKey of 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is YWLDHUNVAOCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-17-16-13-9-12(20-2)5-3-11(13)4-6-14(16)21-15-7-8-18-10-19-15/h3,5,7-10,14,16-17H,4,6H2,1-2H3.
What are the key properties of 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 301.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 79236526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).