4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

C22H25N5O2 — CID 18566616

IUPAC4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OCC)cc3)cc2)n1
InChIInChI=1S/C22H25N5O2/c1-4-23-20-14-15(3)24-22(27-20)26-18-10-8-17(9-11-18)25-21(28)16-6-12-19(13-7-16)29-5-2/h6-14H,4-5H2,1-3H3,(H,25,28)(H2,23,24,26,27)
InChIKeyPUJRYDBEORYURU-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.61
Rot. Bonds8

About 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 18566616) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID18566616
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OCC)cc3)cc2)n1
InChIInChI=1S/C22H25N5O2/c1-4-23-20-14-15(3)24-22(27-20)26-18-10-8-17(9-11-18)25-21(28)16-6-12-19(13-7-16)29-5-2/h6-14H,4-5H2,1-3H3,(H,25,28)(H2,23,24,26,27)
InChIKeyPUJRYDBEORYURU-UHFFFAOYSA-N
XLogP4.61
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (CID 18566616) is 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is CCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OCC)cc3)cc2)n1.
What is the InChIKey of 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is PUJRYDBEORYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-23-20-14-15(3)24-22(27-20)26-18-10-8-17(9-11-18)25-21(28)16-6-12-19(13-7-16)29-5-2/h6-14H,4-5H2,1-3H3,(H,25,28)(H2,23,24,26,27).
What are the key properties of 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 391.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 18566616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).