2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide

C18H16ClN5O2 — CID 90667136

IUPAC2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C18H16ClN5O2/c1-26-12-8-6-11(7-9-12)22-18-21-10-14(19)17(24-18)23-15-5-3-2-4-13(15)16(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyKLJACMJXBFSIJH-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.72
Rot. Bonds6

About 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 90667136) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID90667136
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C18H16ClN5O2/c1-26-12-8-6-11(7-9-12)22-18-21-10-14(19)17(24-18)23-15-5-3-2-4-13(15)16(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyKLJACMJXBFSIJH-UHFFFAOYSA-N
XLogP3.72
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 90667136) is 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide is COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1.
What is the InChIKey of 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is KLJACMJXBFSIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-26-12-8-6-11(7-9-12)22-18-21-10-14(19)17(24-18)23-15-5-3-2-4-13(15)16(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 369.81 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).