6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine

C21H18ClN5 — CID 22546620

IUPAC6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2N)cc1Cl
InChIInChI=1S/C21H18ClN5/c1-13-9-10-15(11-17(13)22)26-20-19(23)21(25-12-24-20)27-18-8-4-6-14-5-2-3-7-16(14)18/h2-12H,23H2,1H3,(H2,24,25,26,27)
InChIKeyOLXQHLPHZFAZLN-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.66
Rot. Bonds4

About 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine

6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine (PubChem CID 22546620) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
PubChem CID22546620
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2N)cc1Cl
InChIInChI=1S/C21H18ClN5/c1-13-9-10-15(11-17(13)22)26-20-19(23)21(25-12-24-20)27-18-8-4-6-14-5-2-3-7-16(14)18/h2-12H,23H2,1H3,(H2,24,25,26,27)
InChIKeyOLXQHLPHZFAZLN-UHFFFAOYSA-N
XLogP5.66
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22546682
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546566
6-hydrazinyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
CID 19145042
4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22540502
4-N-(4-methyl-2-pyridinyl)-6-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545164
4-N-(3-chloro-4-methylphenyl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546746
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
6-N-(3,4-dimethylphenyl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545724
6-N-(3-chloro-4-methylphenyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22546640

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine (CID 22546620) is 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine is Cc1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2N)cc1Cl.
What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
The InChIKey is OLXQHLPHZFAZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c1-13-9-10-15(11-17(13)22)26-20-19(23)21(25-12-24-20)27-18-8-4-6-14-5-2-3-7-16(14)18/h2-12H,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine?
6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine has a molecular weight of 375.86 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).