4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine

C23H21N5S — CID 19149937

IUPAC4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(N(Cc3ccccc3)c3ccccn3)c2N)cc1
InChIInChI=1S/C23H21N5S/c1-17-10-12-19(13-11-17)29-23-21(24)22(26-16-27-23)28(20-9-5-6-14-25-20)15-18-7-3-2-4-8-18/h2-14,16H,15,24H2,1H3
InChIKeyVOPAIFSGJKFZKM-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.25
Rot. Bonds6

About 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine

4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine (PubChem CID 19149937) has the molecular formula C23H21N5S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
PubChem CID19149937
Molecular FormulaC23H21N5S
Molecular Weight399.52 g/mol
Exact Mass399.15
IUPAC Name4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(N(Cc3ccccc3)c3ccccn3)c2N)cc1
InChIInChI=1S/C23H21N5S/c1-17-10-12-19(13-11-17)29-23-21(24)22(26-16-27-23)28(20-9-5-6-14-25-20)15-18-7-3-2-4-8-18/h2-14,16H,15,24H2,1H3
InChIKeyVOPAIFSGJKFZKM-UHFFFAOYSA-N
XLogP5.25
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-6-phenylsulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19149747
4-N-benzyl-6-N,6-N-diethyl-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19136839
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
CID 22534071
4-N-ethyl-6-(4-methylphenyl)sulfanyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
CID 22545836
4-N-benzyl-6-N-(2,3-dimethylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19143230
3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141525
4-N-benzyl-6-N-(2-methoxyethyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150486
4-N-benzyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150124
4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22546509
4-N-benzyl-6-N-(4-fluorophenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19149049
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19153504
4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150031

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine (CID 19149937) is 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine is Cc1ccc(Sc2ncnc(N(Cc3ccccc3)c3ccccn3)c2N)cc1.
What is the InChIKey of 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
The InChIKey is VOPAIFSGJKFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5S/c1-17-10-12-19(13-11-17)29-23-21(24)22(26-16-27-23)28(20-9-5-6-14-25-20)15-18-7-3-2-4-8-18/h2-14,16H,15,24H2,1H3.
What are the key properties of 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine?
4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine has a molecular weight of 399.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 19149937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).