N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide

C26H20ClF3N6O2 — CID 90644809

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H20ClF3N6O2/c1-14-5-7-18(34-23(37)15-6-8-22(27)21(9-15)26(28,29)30)11-20(14)24(38)35-19-12-32-25(33-13-19)36-17-4-2-3-16(31)10-17/h2-13H,31H2,1H3,(H,34,37)(H,35,38)(H,32,33,36)
InChIKeyKUCPPJDBCSAIRD-UHFFFAOYSA-N
MW540.93 g/mol
LogP6.29
Rot. Bonds6

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide (PubChem CID 90644809) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
PubChem CID90644809
Molecular FormulaC26H20ClF3N6O2
Molecular Weight540.93 g/mol
Exact Mass540.13
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H20ClF3N6O2/c1-14-5-7-18(34-23(37)15-6-8-22(27)21(9-15)26(28,29)30)11-20(14)24(38)35-19-12-32-25(33-13-19)36-17-4-2-3-16(31)10-17/h2-13H,31H2,1H3,(H,34,37)(H,35,38)(H,32,33,36)
InChIKeyKUCPPJDBCSAIRD-UHFFFAOYSA-N
XLogP6.29
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide (CID 90644809) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The InChIKey is KUCPPJDBCSAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c1-14-5-7-18(34-23(37)15-6-8-22(27)21(9-15)26(28,29)30)11-20(14)24(38)35-19-12-32-25(33-13-19)36-17-4-2-3-16(31)10-17/h2-13H,31H2,1H3,(H,34,37)(H,35,38)(H,32,33,36).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide has a molecular weight of 540.93 g/mol, XLogP of 6.29, 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]-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 90644809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).