N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide

C23H24ClN5O4 — CID 135452363

IUPACN-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4/c1-13-9-14(2)26-22(25-13)29-23(27-17-8-6-7-16(24)12-17)28-21(30)15-10-18(31-3)20(33-5)19(11-15)32-4/h6-12H,1-5H3,(H2,25,26,27,28,29,30)
InChIKeyDPMPMHUQWYLZPY-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.30
Rot. Bonds6

About N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide

N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 135452363) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID135452363
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC NameN-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C23H24ClN5O4/c1-13-9-14(2)26-22(25-13)29-23(27-17-8-6-7-16(24)12-17)28-21(30)15-10-18(31-3)20(33-5)19(11-15)32-4/h6-12H,1-5H3,(H2,25,26,27,28,29,30)
InChIKeyDPMPMHUQWYLZPY-UHFFFAOYSA-N
XLogP4.30
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
CID 135436053
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957
N-(3-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108987070
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(3-chlorophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 78793058
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95922519
N-(3-chlorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9243538
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 135452363) is N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cccc(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DPMPMHUQWYLZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-13-9-14(2)26-22(25-13)29-23(27-17-8-6-7-16(24)12-17)28-21(30)15-10-18(31-3)20(33-5)19(11-15)32-4/h6-12H,1-5H3,(H2,25,26,27,28,29,30).
What are the key properties of N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 469.93 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).