4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine

C23H22N4S — CID 22545836

IUPAC4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
SMILESCCN(c1ncnc(Sc2ccc(C)cc2)c1N)c1cccc2ccccc12
InChIInChI=1S/C23H22N4S/c1-3-27(20-10-6-8-17-7-4-5-9-19(17)20)22-21(24)23(26-15-25-22)28-18-13-11-16(2)12-14-18/h4-15H,3,24H2,1-2H3
InChIKeyVEGBKSJYAGCFPB-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.83
Rot. Bonds5

About 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine

4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine (PubChem CID 22545836) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
PubChem CID22545836
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
SMILESCCN(c1ncnc(Sc2ccc(C)cc2)c1N)c1cccc2ccccc12
InChIInChI=1S/C23H22N4S/c1-3-27(20-10-6-8-17-7-4-5-9-19(17)20)22-21(24)23(26-15-25-22)28-18-13-11-16(2)12-14-18/h4-15H,3,24H2,1-2H3
InChIKeyVEGBKSJYAGCFPB-UHFFFAOYSA-N
XLogP5.83
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-ethyl-6-N-methyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545734
4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19149937
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545791
6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545833
6-N-(3,4-dimethylphenyl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545724
4-N-ethyl-6-N-(2-methylquinolin-5-yl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545924
6-(benzotriazol-1-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
CID 22545928
5-bromo-N-ethyl-N-naphthalen-1-ylpyrimidin-4-amine
CID 66341940
4-ethoxy-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19149917
4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
2-N-ethyl-2-N-naphthalen-1-ylpyrimidine-2,4-diamine
CID 116796277
N-ethyl-6-fluoro-N-naphthalen-1-ylpyrimidin-4-amine
CID 115416248

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine (CID 22545836) is 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine is CCN(c1ncnc(Sc2ccc(C)cc2)c1N)c1cccc2ccccc12.
What is the InChIKey of 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine?
The InChIKey is VEGBKSJYAGCFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-3-27(20-10-6-8-17-7-4-5-9-19(17)20)22-21(24)23(26-15-25-22)28-18-13-11-16(2)12-14-18/h4-15H,3,24H2,1-2H3.
What are the key properties of 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine?
4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine has a molecular weight of 386.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 22545836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).