N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide

C27H27N7O2 — CID 71556057

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C27H27N7O2/c1-17-10-11-21(31-25(35)18-6-4-9-23(12-18)34(2)3)14-24(17)26(36)32-22-15-29-27(30-16-22)33-20-8-5-7-19(28)13-20/h4-16H,28H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33)
InChIKeyHWJIIEJFMNBVDL-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.68
Rot. Bonds7

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide (PubChem CID 71556057) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
PubChem CID71556057
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C27H27N7O2/c1-17-10-11-21(31-25(35)18-6-4-9-23(12-18)34(2)3)14-24(17)26(36)32-22-15-29-27(30-16-22)33-20-8-5-7-19(28)13-20/h4-16H,28H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33)
InChIKeyHWJIIEJFMNBVDL-UHFFFAOYSA-N
XLogP4.68
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide
CID 131990534
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
2-chloro-5-[[3-(dimethylamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
CID 44561878
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
4-amino-N-[3-(dimethylamino)phenyl]-2-methylbenzamide
CID 115375733
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
3-(dimethylamino)-N-pyridin-3-ylbenzamide
CID 23793187
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
N-(3-chlorophenyl)-3-(dimethylamino)benzamide
CID 690525
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
5-bromo-N-[3-(dimethylamino)phenyl]-2-methylbenzamide
CID 115377789

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide (CID 71556057) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide?
The InChIKey is HWJIIEJFMNBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-10-11-21(31-25(35)18-6-4-9-23(12-18)34(2)3)14-24(17)26(36)32-22-15-29-27(30-16-22)33-20-8-5-7-19(28)13-20/h4-16H,28H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide has a molecular weight of 481.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 71556057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).