3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide

C18H16ClN5O — CID 58349104

IUPAC3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
SMILESCCN(c1cncnc1)c1cncc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN5O/c1-2-24(17-10-21-12-22-11-17)16-7-15(8-20-9-16)23-18(25)13-4-3-5-14(19)6-13/h3-12H,2H2,1H3,(H,23,25)
InChIKeyJBOFKXPHIMGJBJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.94
Rot. Bonds5

About 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide

3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide (PubChem CID 58349104) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
PubChem CID58349104
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
SMILESCCN(c1cncnc1)c1cncc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN5O/c1-2-24(17-10-21-12-22-11-17)16-7-15(8-20-9-16)23-18(25)13-4-3-5-14(19)6-13/h3-12H,2H2,1H3,(H,23,25)
InChIKeyJBOFKXPHIMGJBJ-UHFFFAOYSA-N
XLogP3.94
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide (CID 58349104) is 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide is CCN(c1cncnc1)c1cncc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide?
The InChIKey is JBOFKXPHIMGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-2-24(17-10-21-12-22-11-17)16-7-15(8-20-9-16)23-18(25)13-4-3-5-14(19)6-13/h3-12H,2H2,1H3,(H,23,25).
What are the key properties of 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide?
3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide has a molecular weight of 353.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide is sourced from PubChem (CID 58349104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).