2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine

C13H23N3OS — CID 80964211

IUPAC2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(SCCCOC)nc(C(C)(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-13(2,3)12-15-10(14-4)9-11(16-12)18-8-6-7-17-5/h9H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyRGLFMBSYWALIGU-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.94
Rot. Bonds6

About 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine

2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine (PubChem CID 80964211) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine
PubChem CID80964211
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(SCCCOC)nc(C(C)(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-13(2,3)12-15-10(14-4)9-11(16-12)18-8-6-7-17-5/h9H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyRGLFMBSYWALIGU-UHFFFAOYSA-N
XLogP2.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775212
4-(3-methoxypropylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80889975
2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine
CID 103291531
6-(3-methoxypropylsulfanyl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102720359
N-ethyl-6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
CID 115916062
6-(2-methoxyethylsulfanyl)-N-methylpyrimidin-4-amine
CID 80884045
4-chloro-6-(3-methoxypropylsulfanyl)-2-methylpyrimidine
CID 63856300
[6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-yl]hydrazine
CID 115916346
[2-tert-butyl-6-(2-methylsulfonylethylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80979482
2,6-ditert-butyl-N-methylpyrimidin-4-amine
CID 62192327
4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566851
2-tert-butyl-4-N-(2-ethoxyethyl)-6-N-methylpyrimidine-4,6-diamine
CID 80966986

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine (CID 80964211) is 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine is CNc1cc(SCCCOC)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine?
The InChIKey is RGLFMBSYWALIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-13(2,3)12-15-10(14-4)9-11(16-12)18-8-6-7-17-5/h9H,6-8H2,1-5H3,(H,14,15,16).
What are the key properties of 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine?
2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine has a molecular weight of 269.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80964211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).