4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C28H26N4O — CID 46327284

IUPAC4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1cccc(-c2cc(Nc3ccc(C(=O)NC4CCCc5ccccc54)cc3)ncn2)c1
InChIInChI=1S/C28H26N4O/c1-19-6-4-9-22(16-19)26-17-27(30-18-29-26)31-23-14-12-21(13-15-23)28(33)32-25-11-5-8-20-7-2-3-10-24(20)25/h2-4,6-7,9-10,12-18,25H,5,8,11H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyNFJFDIDPRIJFMG-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.00
Rot. Bonds5

About 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 46327284) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID46327284
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCc1cccc(-c2cc(Nc3ccc(C(=O)NC4CCCc5ccccc54)cc3)ncn2)c1
InChIInChI=1S/C28H26N4O/c1-19-6-4-9-22(16-19)26-17-27(30-18-29-26)31-23-14-12-21(13-15-23)28(33)32-25-11-5-8-20-7-2-3-10-24(20)25/h2-4,6-7,9-10,12-18,25H,5,8,11H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyNFJFDIDPRIJFMG-UHFFFAOYSA-N
XLogP6.00
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870057
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870081
N-cyclopentyl-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 50783833
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
N-cyclopentyl-4-[[6-(3-methylphenyl)pyridazin-3-yl]amino]benzamide
CID 50776980
4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95086936
4-acetamido-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7688434
3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46331385
N-(2-ethoxyphenyl)-4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327267
3-(1-propan-2-yltetrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 75768255
N-(4-tert-butylphenyl)-6-(3-methylphenyl)pyrimidin-4-amine
CID 11209329
2,5-dimethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7919785

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 46327284) is 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is Cc1cccc(-c2cc(Nc3ccc(C(=O)NC4CCCc5ccccc54)cc3)ncn2)c1.
What is the InChIKey of 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is NFJFDIDPRIJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-19-6-4-9-22(16-19)26-17-27(30-18-29-26)31-23-14-12-21(13-15-23)28(33)32-25-11-5-8-20-7-2-3-10-24(20)25/h2-4,6-7,9-10,12-18,25H,5,8,11H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 434.54 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 46327284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).