3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H17N5O — CID 25138018

IUPAC3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccccc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyZUJLZMHZCZZHLN-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.37
Rot. Bonds5

About 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138018) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138018
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccccc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyZUJLZMHZCZZHLN-UHFFFAOYSA-N
XLogP3.37
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138018) is 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1ccccc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZUJLZMHZCZZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 319.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).