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

C18H17N5O2 — CID 25138029

IUPAC3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-25-15-7-3-6-14(11-15)21-16-8-9-20-18(23-16)22-13-5-2-4-12(10-13)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyLSZKBMPGCQYVIF-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.07
Rot. Bonds6

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

3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138029) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138029
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-25-15-7-3-6-14(11-15)21-16-8-9-20-18(23-16)22-13-5-2-4-12(10-13)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyLSZKBMPGCQYVIF-UHFFFAOYSA-N
XLogP3.07
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide (CID 25138029) is 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide is COc1cccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is LSZKBMPGCQYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-15-7-3-6-14(11-15)21-16-8-9-20-18(23-16)22-13-5-2-4-12(10-13)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 335.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).