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

C25H21ClN6O2 — CID 71556002

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C25H21ClN6O2/c1-15-8-9-20(30-23(33)16-4-2-5-17(26)10-16)12-22(15)24(34)31-21-13-28-25(29-14-21)32-19-7-3-6-18(27)11-19/h2-14H,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyONRGSZWDNARACN-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.27
Rot. Bonds6

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

N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide (PubChem CID 71556002) 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]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
PubChem CID71556002
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C25H21ClN6O2/c1-15-8-9-20(30-23(33)16-4-2-5-17(26)10-16)12-22(15)24(34)31-21-13-28-25(29-14-21)32-19-7-3-6-18(27)11-19/h2-14H,27H2,1H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyONRGSZWDNARACN-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide (CID 71556002) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide?
The InChIKey is ONRGSZWDNARACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15-8-9-20(30-23(33)16-4-2-5-17(26)10-16)12-22(15)24(34)31-21-13-28-25(29-14-21)32-19-7-3-6-18(27)11-19/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]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide 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]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide is sourced from PubChem (CID 71556002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).