2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine

C16H21N3OS — CID 57390663

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19)
InChIKeyDHVHTRPJHHDARQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.66
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine

2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine (PubChem CID 57390663) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine
PubChem CID57390663
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19)
InChIKeyDHVHTRPJHHDARQ-UHFFFAOYSA-N
XLogP3.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine (CID 57390663) is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine is COc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine?
The InChIKey is DHVHTRPJHHDARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine?
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 57390663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).