4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide

C21H23N3O5 — CID 139224158

IUPAC4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide
SMILESCOc1cc(C(=O)C2CN=C(c3ccc(C(N)=O)cc3)NC2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-8-14(9-17(28-2)19(16)29-3)18(25)15-10-23-21(24-11-15)13-6-4-12(5-7-13)20(22)26/h4-9,15H,10-11H2,1-3H3,(H2,22,26)(H,23,24)
InChIKeyRQSBSAODDKHXDU-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.66
Rot. Bonds7

About 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide

4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide (PubChem CID 139224158) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide
PubChem CID139224158
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide
SMILESCOc1cc(C(=O)C2CN=C(c3ccc(C(N)=O)cc3)NC2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-8-14(9-17(28-2)19(16)29-3)18(25)15-10-23-21(24-11-15)13-6-4-12(5-7-13)20(22)26/h4-9,15H,10-11H2,1-3H3,(H2,22,26)(H,23,24)
InChIKeyRQSBSAODDKHXDU-UHFFFAOYSA-N
XLogP1.66
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide?
The IUPAC name of 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide (CID 139224158) is 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide is COc1cc(C(=O)C2CN=C(c3ccc(C(N)=O)cc3)NC2)cc(OC)c1OC.
What is the InChIKey of 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide?
The InChIKey is RQSBSAODDKHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-16-8-14(9-17(28-2)19(16)29-3)18(25)15-10-23-21(24-11-15)13-6-4-12(5-7-13)20(22)26/h4-9,15H,10-11H2,1-3H3,(H2,22,26)(H,23,24).
What are the key properties of 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide?
4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide has a molecular weight of 397.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide is sourced from PubChem (CID 139224158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).