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

C17H21N3S — CID 115420563

IUPACN-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2C(C)CC1Sc1ccncn1
InChIInChI=1S/C17H21N3S/c1-3-19-17-14-7-5-4-6-13(14)12(2)10-15(17)21-16-8-9-18-11-20-16/h4-9,11-12,15,17,19H,3,10H2,1-2H3
InChIKeyZIOFZFDZICYLOK-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.80
Rot. Bonds4

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

N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 115420563) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID115420563
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2C(C)CC1Sc1ccncn1
InChIInChI=1S/C17H21N3S/c1-3-19-17-14-7-5-4-6-13(14)12(2)10-15(17)21-16-8-9-18-11-20-16/h4-9,11-12,15,17,19H,3,10H2,1-2H3
InChIKeyZIOFZFDZICYLOK-UHFFFAOYSA-N
XLogP3.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 115420563) is N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine is CCNC1c2ccccc2C(C)CC1Sc1ccncn1.
What is the InChIKey of N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is ZIOFZFDZICYLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-19-17-14-7-5-4-6-13(14)12(2)10-15(17)21-16-8-9-18-11-20-16/h4-9,11-12,15,17,19H,3,10H2,1-2H3.
What are the key properties of N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine?
N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 299.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 115420563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).