ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide

C27H43N5O — CID 91174490

IUPACethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide
SMILESCC.CC.CC.CCNCC.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1
InChIInChI=1S/C17H14N4O.C4H11N.3C2H6/c22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;1-3-5-4-2;3*1-2/h1-12H,(H,20,22)(H,18,19,21);5H,3-4H2,1-2H3;3*1-2H3
InChIKeyDFRCYCAYMAOMSJ-UHFFFAOYSA-N
MW453.68 g/mol
LogP7.17
Rot. Bonds6

About ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide

ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide (PubChem CID 91174490) has the molecular formula C27H43N5O and a molecular weight of 453.68 g/mol. Its IUPAC name is ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide.

Molecular Properties

Compound Nameethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide
PubChem CID91174490
Molecular FormulaC27H43N5O
Molecular Weight453.68 g/mol
Exact Mass453.35
IUPAC Nameethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide
SMILESCC.CC.CC.CCNCC.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1
InChIInChI=1S/C17H14N4O.C4H11N.3C2H6/c22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;1-3-5-4-2;3*1-2/h1-12H,(H,20,22)(H,18,19,21);5H,3-4H2,1-2H3;3*1-2H3
InChIKeyDFRCYCAYMAOMSJ-UHFFFAOYSA-N
XLogP7.17
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.68
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
N-(3-benzamidophenyl)-4-ethylbenzamide
CID 17102471
N-pyrimidin-2-ylbenzamide
CID 638481
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(pyrimidin-2-ylamino)benzamide
CID 31861938
N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052
N-pyrimidin-2-ylbenzamide;silver
CID 175574792
N-methoxy-3-(pyrimidin-2-ylamino)benzamide
CID 38013437
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
N-[3-[[2-(butylamino)acetyl]amino]phenyl]benzamide
CID 54815494
N-(3-anilinophenyl)-4-(pyridin-4-ylmethyl)benzamide
CID 168823701

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide?
The IUPAC name of ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide (CID 91174490) is ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide.
What is the SMILES notation for ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide?
The canonical SMILES for ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide is CC.CC.CC.CCNCC.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.
What is the InChIKey of ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide?
The InChIKey is DFRCYCAYMAOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O.C4H11N.3C2H6/c22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;1-3-5-4-2;3*1-2/h1-12H,(H,20,22)(H,18,19,21);5H,3-4H2,1-2H3;3*1-2H3.
What are the key properties of ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide?
ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide has a molecular weight of 453.68 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide is sourced from PubChem (CID 91174490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).