4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

C14H17ClN4S — CID 80784846

IUPAC4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccccc2Cl)nc(SC)n1
InChIInChI=1S/C14H17ClN4S/c1-3-16-12-8-13(19-14(18-12)20-2)17-9-10-6-4-5-7-11(10)15/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyLOQQUSQNQRHQEV-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.90
Rot. Bonds6

About 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80784846) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80784846
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccccc2Cl)nc(SC)n1
InChIInChI=1S/C14H17ClN4S/c1-3-16-12-8-13(19-14(18-12)20-2)17-9-10-6-4-5-7-11(10)15/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyLOQQUSQNQRHQEV-UHFFFAOYSA-N
XLogP3.90
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80784846) is 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is CCNc1cc(NCc2ccccc2Cl)nc(SC)n1.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is LOQQUSQNQRHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-3-16-12-8-13(19-14(18-12)20-2)17-9-10-6-4-5-7-11(10)15/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 308.84 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80784846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).