3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide

C23H26N6O4 — CID 121112859

IUPAC3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1cc(C(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4/c1-31-18-12-16(13-19(32-2)21(18)33-3)22(30)27-17-14-25-23(26-15-17)29-10-8-28(9-11-29)20-6-4-5-7-24-20/h4-7,12-15H,8-11H2,1-3H3,(H,27,30)
InChIKeyHMKKDWQNHASTGS-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.48
Rot. Bonds7

About 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide

3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide (PubChem CID 121112859) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
PubChem CID121112859
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1cc(C(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4/c1-31-18-12-16(13-19(32-2)21(18)33-3)22(30)27-17-14-25-23(26-15-17)29-10-8-28(9-11-29)20-6-4-5-7-24-20/h4-7,12-15H,8-11H2,1-3H3,(H,27,30)
InChIKeyHMKKDWQNHASTGS-UHFFFAOYSA-N
XLogP2.48
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
4-tert-butyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112852
8-methoxy-2-oxo-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]chromene-3-carboxamide
CID 122299980
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 121112867
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
3-cyano-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122300042
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-1-carboxamide
CID 71790052
1-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]triazole-4-carboxamide
CID 122300047
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28078
3,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91968002
6-(4-methylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109154593
2-chloro-4-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112875

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide (CID 121112859) is 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide is COc1cc(C(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The InChIKey is HMKKDWQNHASTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-31-18-12-16(13-19(32-2)21(18)33-3)22(30)27-17-14-25-23(26-15-17)29-10-8-28(9-11-29)20-6-4-5-7-24-20/h4-7,12-15H,8-11H2,1-3H3,(H,27,30).
What are the key properties of 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 121112859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).