N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine

C20H21N3S — CID 45258185

IUPACN-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine
SMILESCSc1ccc(CCc2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3S/c1-24-19-11-8-16(9-12-19)7-10-18-13-14-21-20(23-18)22-15-17-5-3-2-4-6-17/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,21,22,23)
InChIKeyAFSJXVNNXMWHKB-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.60
Rot. Bonds7

About N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine

N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine (PubChem CID 45258185) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine
PubChem CID45258185
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine
SMILESCSc1ccc(CCc2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3S/c1-24-19-11-8-16(9-12-19)7-10-18-13-14-21-20(23-18)22-15-17-5-3-2-4-6-17/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,21,22,23)
InChIKeyAFSJXVNNXMWHKB-UHFFFAOYSA-N
XLogP4.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine (CID 45258185) is N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine is CSc1ccc(CCc2ccnc(NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine?
The InChIKey is AFSJXVNNXMWHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-24-19-11-8-16(9-12-19)7-10-18-13-14-21-20(23-18)22-15-17-5-3-2-4-6-17/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,21,22,23).
What are the key properties of N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine?
N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine has a molecular weight of 335.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(4-methylsulfanylphenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 45258185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).