6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine

C19H19N3OS — CID 44816908

IUPAC6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCOc1cccc(CSc2nc(N)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H19N3OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3,(H2,20,21,22)
InChIKeyNEIWFLIQHFOTGC-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.95
Rot. Bonds6

About 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine

6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 44816908) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID44816908
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCOc1cccc(CSc2nc(N)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H19N3OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3,(H2,20,21,22)
InChIKeyNEIWFLIQHFOTGC-UHFFFAOYSA-N
XLogP3.95
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine (CID 44816908) is 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine is COc1cccc(CSc2nc(N)cc(Cc3ccccc3)n2)c1.
What is the InChIKey of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is NEIWFLIQHFOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-23-17-9-5-8-15(11-17)13-24-19-21-16(12-18(20)22-19)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3,(H2,20,21,22).
What are the key properties of 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 337.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 44816908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).