3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H18N6O — CID 25138024

IUPAC3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(N)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H18N6O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,19H2,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyGMGBTWINWCTBKZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.95
Rot. Bonds5

About 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138024) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138024
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(N)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H18N6O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,19H2,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyGMGBTWINWCTBKZ-UHFFFAOYSA-N
XLogP2.95
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.95
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 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138024) is 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1ccc(N)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GMGBTWINWCTBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,19H2,1H3,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 334.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-amino-2-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).