N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

C22H23N5O — CID 135492102

IUPACN-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H23N5O/c1-14-10-11-19(12-15(14)2)25-22(26-20(28)18-8-6-5-7-9-18)27-21-23-16(3)13-17(4)24-21/h5-13H,1-4H3,(H2,23,24,25,26,27,28)
InChIKeyDJHYHFGZSPJZLO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.24
Rot. Bonds3

About N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (PubChem CID 135492102) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
PubChem CID135492102
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H23N5O/c1-14-10-11-19(12-15(14)2)25-22(26-20(28)18-8-6-5-7-9-18)27-21-23-16(3)13-17(4)24-21/h5-13H,1-4H3,(H2,23,24,25,26,27,28)
InChIKeyDJHYHFGZSPJZLO-UHFFFAOYSA-N
XLogP4.24
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (CID 135492102) is N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is Cc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The InChIKey is DJHYHFGZSPJZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14-10-11-19(12-15(14)2)25-22(26-20(28)18-8-6-5-7-9-18)27-21-23-16(3)13-17(4)24-21/h5-13H,1-4H3,(H2,23,24,25,26,27,28).
What are the key properties of N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 135492102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).