N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide

C25H21ClN6O2 — CID 131990534

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4cccc(N)c4)nc3)c2)c1
InChIInChI=1S/C25H21ClN6O2/c1-15-4-2-5-16(10-15)23(33)30-19-8-9-22(26)21(12-19)24(34)31-20-13-28-25(29-14-20)32-18-7-3-6-17(27)11-18/h2-14H,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyWAWSNIIRMOUPNR-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide (PubChem CID 131990534) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide
PubChem CID131990534
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4cccc(N)c4)nc3)c2)c1
InChIInChI=1S/C25H21ClN6O2/c1-15-4-2-5-16(10-15)23(33)30-19-8-9-22(26)21(12-19)24(34)31-20-13-28-25(29-14-20)32-18-7-3-6-17(27)11-18/h2-14H,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyWAWSNIIRMOUPNR-UHFFFAOYSA-N
XLogP5.27
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
CID 71556057
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide
CID 143609709
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
N-(3-amino-4-chlorophenyl)-3-methylbenzamide
CID 16772508
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
2-chloro-5-[(3,5-dimethylbenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561916
5-[(3-aminobenzoyl)amino]-2-chlorobenzamide
CID 43707245
3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
N-[6-(3,5-dichloroanilino)-3-pyridinyl]-3-methylbenzamide
CID 113022321
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide (CID 131990534) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide is Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4cccc(N)c4)nc3)c2)c1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide?
The InChIKey is WAWSNIIRMOUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15-4-2-5-16(10-15)23(33)30-19-8-9-22(26)21(12-19)24(34)31-20-13-28-25(29-14-20)32-18-7-3-6-17(27)11-18/h2-14H,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide has a molecular weight of 472.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 131990534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).