3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C27H24N4O — CID 46331385

IUPAC3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H24N4O/c32-27(30-24-15-7-11-19-8-4-5-14-23(19)24)21-12-6-13-22(18-21)29-25-16-17-28-26(31-25)20-9-2-1-3-10-20/h1-6,8-10,12-14,16-18,24H,7,11,15H2,(H,30,32)(H,28,29,31)
InChIKeyJGKAQHGDQFGYSR-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.69
Rot. Bonds5

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

3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 46331385) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID46331385
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H24N4O/c32-27(30-24-15-7-11-19-8-4-5-14-23(19)24)21-12-6-13-22(18-21)29-25-16-17-28-26(31-25)20-9-2-1-3-10-20/h1-6,8-10,12-14,16-18,24H,7,11,15H2,(H,30,32)(H,28,29,31)
InChIKeyJGKAQHGDQFGYSR-UHFFFAOYSA-N
XLogP5.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870081
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870057
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92882436
2-chloro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide
CID 32694198
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20874962
3-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4842813
2-pyridin-4-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxamide
CID 97199538
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
3-[3-(aminomethyl)phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 134158405
4-[4-(2-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92882408

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 46331385) is 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is O=C(NC1CCCc2ccccc21)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is JGKAQHGDQFGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c32-27(30-24-15-7-11-19-8-4-5-14-23(19)24)21-12-6-13-22(18-21)29-25-16-17-28-26(31-25)20-9-2-1-3-10-20/h1-6,8-10,12-14,16-18,24H,7,11,15H2,(H,30,32)(H,28,29,31).
What are the key properties of 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 420.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 46331385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).