N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide

C27H21N5O3 — CID 108765885

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)n1
InChIInChI=1S/C27H21N5O3/c1-16-15-17(2)29-27(28-16)31-20-11-9-19(10-12-20)30-24(33)18-7-13-21(14-8-18)32-25(34)22-5-3-4-6-23(22)26(32)35/h3-15H,1-2H3,(H,30,33)(H,28,29,31)
InChIKeyBCSWTTBGVAHHEL-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.89
Rot. Bonds5

About N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 108765885) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID108765885
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)n1
InChIInChI=1S/C27H21N5O3/c1-16-15-17(2)29-27(28-16)31-20-11-9-19(10-12-20)30-24(33)18-7-13-21(14-8-18)32-25(34)22-5-3-4-6-23(22)26(32)35/h3-15H,1-2H3,(H,30,33)(H,28,29,31)
InChIKeyBCSWTTBGVAHHEL-UHFFFAOYSA-N
XLogP4.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108767009
2-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]isoindole-1,3-dione
CID 168519001
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748089
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-4-methylbenzamide
CID 113082913
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 108765885) is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide is Cc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is BCSWTTBGVAHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-16-15-17(2)29-27(28-16)31-20-11-9-19(10-12-20)30-24(33)18-7-13-21(14-8-18)32-25(34)22-5-3-4-6-23(22)26(32)35/h3-15H,1-2H3,(H,30,33)(H,28,29,31).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 463.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 108765885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).