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

C19H20N6O — CID 25138028

IUPAC3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H20N6O/c1-12-5-6-13(11-20)9-16(12)24-17-7-8-22-19(25-17)23-15-4-2-3-14(10-15)18(21)26/h2-10H,11,20H2,1H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyPUICRHPFLMHXCN-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.83
Rot. Bonds6

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

3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 25138028) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
PubChem CID25138028
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C19H20N6O/c1-12-5-6-13(11-20)9-16(12)24-17-7-8-22-19(25-17)23-15-4-2-3-14(10-15)18(21)26/h2-10H,11,20H2,1H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyPUICRHPFLMHXCN-UHFFFAOYSA-N
XLogP2.83
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide (CID 25138028) is 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is PUICRHPFLMHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-12-5-6-13(11-20)9-16(12)24-17-7-8-22-19(25-17)23-15-4-2-3-14(10-15)18(21)26/h2-10H,11,20H2,1H3,(H2,21,26)(H2,22,23,24,25).
What are the key properties of 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide?
3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 348.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(aminomethyl)-2-methylanilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).