4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine

C18H17ClN4S — CID 19149957

IUPAC4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(NCc3ccccc3Cl)c2N)cc1
InChIInChI=1S/C18H17ClN4S/c1-12-6-8-14(9-7-12)24-18-16(20)17(22-11-23-18)21-10-13-4-2-3-5-15(13)19/h2-9,11H,10,20H2,1H3,(H,21,22,23)
InChIKeyCTLHUOHQEHDOCO-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.78
Rot. Bonds5

About 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine

4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine (PubChem CID 19149957) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
PubChem CID19149957
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(NCc3ccccc3Cl)c2N)cc1
InChIInChI=1S/C18H17ClN4S/c1-12-6-8-14(9-7-12)24-18-16(20)17(22-11-23-18)21-10-13-4-2-3-5-15(13)19/h2-9,11H,10,20H2,1H3,(H,21,22,23)
InChIKeyCTLHUOHQEHDOCO-UHFFFAOYSA-N
XLogP4.78
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
4-N-[(2-chlorophenyl)methyl]-6-N-propylpyrimidine-4,5,6-triamine
CID 19135528
4-hydrazinyl-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19149890
4-N-[(2-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145647
6-N-[(2-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147870
6-N-[(2-chlorophenyl)methyl]-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 19137045
4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19150506
4-(2,2-diphenylhydrazinyl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19146603
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
6-(4-methylphenyl)sulfanyl-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19149974
6-(4-methylphenyl)sulfanyl-4-N-(1-phenylethyl)pyrimidine-4,5-diamine
CID 19145707
6-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 19146169

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine (CID 19149957) is 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine is Cc1ccc(Sc2ncnc(NCc3ccccc3Cl)c2N)cc1.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
The InChIKey is CTLHUOHQEHDOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-12-6-8-14(9-7-12)24-18-16(20)17(22-11-23-18)21-10-13-4-2-3-5-15(13)19/h2-9,11H,10,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine?
4-N-[(2-chlorophenyl)methyl]-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine has a molecular weight of 356.88 g/mol, XLogP of 4.78, 5 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-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).