4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide

C27H27N5O2 — CID 11190242

IUPAC4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide
SMILESC=Cc1ccc(C(=O)Nc2cc(N3CCCCC3)nc(NC(=O)c3ccc(C=C)cc3)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-3-19-8-12-21(13-9-19)25(33)28-23-18-24(32-16-6-5-7-17-32)30-27(29-23)31-26(34)22-14-10-20(4-2)11-15-22/h3-4,8-15,18H,1-2,5-7,16-17H2,(H2,28,29,30,31,33,34)
InChIKeyCZEHPYKERRCHGS-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.26
Rot. Bonds7

About 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide

4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide (PubChem CID 11190242) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide
PubChem CID11190242
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide
SMILESC=Cc1ccc(C(=O)Nc2cc(N3CCCCC3)nc(NC(=O)c3ccc(C=C)cc3)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-3-19-8-12-21(13-9-19)25(33)28-23-18-24(32-16-6-5-7-17-32)30-27(29-23)31-26(34)22-14-10-20(4-2)11-15-22/h3-4,8-15,18H,1-2,5-7,16-17H2,(H2,28,29,30,31,33,34)
InChIKeyCZEHPYKERRCHGS-UHFFFAOYSA-N
XLogP5.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(2-methoxy-2-oxoacetyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]amino]-2-oxoacetate
CID 14097512
4-iodo-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544651
N-(6-piperidin-1-ylpyrimidin-4-yl)-4-sulfamoylbenzamide
CID 90544462
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethoxy)benzamide
CID 90545034
N-(6-piperidin-1-ylpyrimidin-4-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 90544561
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
3-chloro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544619
4-(3,3-dimethylbut-1-enyl)-N-(2,6-dimethylpyrimidin-4-yl)benzamide
CID 72833977

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide?
The IUPAC name of 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide (CID 11190242) is 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide?
The canonical SMILES for 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide is C=Cc1ccc(C(=O)Nc2cc(N3CCCCC3)nc(NC(=O)c3ccc(C=C)cc3)n2)cc1.
What is the InChIKey of 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide?
The InChIKey is CZEHPYKERRCHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-19-8-12-21(13-9-19)25(33)28-23-18-24(32-16-6-5-7-17-32)30-27(29-23)31-26(34)22-14-10-20(4-2)11-15-22/h3-4,8-15,18H,1-2,5-7,16-17H2,(H2,28,29,30,31,33,34).
What are the key properties of 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide?
4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 11190242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).