2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine

C16H20ClN3S — CID 103291531

IUPAC2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(SCc2ccccc2Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C16H20ClN3S/c1-16(2,3)15-19-13(18-4)9-14(20-15)21-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyMKVKTGPODPUCQI-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.76
Rot. Bonds4

About 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine

2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine (PubChem CID 103291531) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine
PubChem CID103291531
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(SCc2ccccc2Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C16H20ClN3S/c1-16(2,3)15-19-13(18-4)9-14(20-15)21-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyMKVKTGPODPUCQI-UHFFFAOYSA-N
XLogP4.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
CID 103291468
[6-[(2-chlorophenyl)methylsulfanyl]-2-methylpyrimidin-4-yl]hydrazine
CID 103291602
[2-tert-butyl-6-(furan-2-ylmethylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80979577
4-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-6-methylpyrimidin-2-amine
CID 103291463
[6-[(2-chlorophenyl)methylsulfanyl]-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 103291599
2-tert-butyl-6-(3-methoxypropylsulfanyl)-N-methylpyrimidin-4-amine
CID 80964211
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 80955396
4-N-[(2-chlorophenyl)methyl]-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933100
2-[(2-chlorophenyl)methylsulfanyl]quinolin-6-amine
CID 103288249
2-[(2-chlorophenyl)sulfanylmethyl]-N,6-dimethylpyrimidin-4-amine
CID 66153137
2-tert-butyl-6-(3-chloro-4-methylphenyl)-N-methylpyrimidin-4-amine
CID 115504214

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine (CID 103291531) is 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine is CNc1cc(SCc2ccccc2Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine?
The InChIKey is MKVKTGPODPUCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-16(2,3)15-19-13(18-4)9-14(20-15)21-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine?
2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine has a molecular weight of 321.88 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103291531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).