6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine

C16H20ClN3S — CID 114793065

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCCNc1ncnc(SCc2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H20ClN3S/c1-4-18-15-14(11(2)3)16(20-10-19-15)21-9-12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyORYLMVBIAUNAMQ-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.98
Rot. Bonds6

About 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine

6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine (PubChem CID 114793065) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine
PubChem CID114793065
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCCNc1ncnc(SCc2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H20ClN3S/c1-4-18-15-14(11(2)3)16(20-10-19-15)21-9-12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyORYLMVBIAUNAMQ-UHFFFAOYSA-N
XLogP4.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(4-chlorophenyl)methylsulfanyl]-5-propylpyrimidin-4-yl]hydrazine
CID 114793144
N-ethyl-6-(2-fluorophenyl)sulfanyl-5-propan-2-ylpyrimidin-4-amine
CID 80884434
6-(2-bromophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 80888128
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
6-(3-bromophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 80889045
N-ethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-propan-2-ylpyrimidin-4-amine
CID 80891828
4-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80770662
4-N-[2-(4-chlorophenyl)ethyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80794560
N-ethyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-propan-2-ylpyrimidin-4-amine
CID 115384440
N-ethyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-propan-2-ylpyrimidin-4-amine
CID 80895438
6-N-ethyl-4-N-(2-phenylethyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80772452

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine (CID 114793065) is 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine is CCNc1ncnc(SCc2ccc(Cl)cc2)c1C(C)C.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is ORYLMVBIAUNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-4-18-15-14(11(2)3)16(20-10-19-15)21-9-12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 321.88 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 114793065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).