N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide

C22H21Cl2N5O3 — CID 135437336

IUPACN-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\c2nc(C)cc(C)n2)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C22H21Cl2N5O3/c1-12-7-13(2)26-21(25-12)29-22(27-19-10-15(23)5-6-18(19)24)28-20(30)14-8-16(31-3)11-17(9-14)32-4/h5-11H,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyUCJFAOYQBQKCKJ-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.95
Rot. Bonds5

About N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 135437336) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID135437336
Molecular FormulaC22H21Cl2N5O3
Molecular Weight474.35 g/mol
Exact Mass473.10
IUPAC NameN-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\c2nc(C)cc(C)n2)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C22H21Cl2N5O3/c1-12-7-13(2)26-21(25-12)29-22(27-19-10-15(23)5-6-18(19)24)28-20(30)14-8-16(31-3)11-17(9-14)32-4/h5-11H,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyUCJFAOYQBQKCKJ-UHFFFAOYSA-N
XLogP4.95
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
CID 135436053
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 135452363
N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297976
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
3-amino-N-(2,5-dichlorophenyl)-5-methoxybenzamide
CID 81089771
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(2-ethoxyphenyl)carbamimidoyl]benzamide
CID 135992391
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
CID 135414561
N-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252836
N-(2,5-dichlorophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110864118

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 135437336) is N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\c2nc(C)cc(C)n2)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is UCJFAOYQBQKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-12-7-13(2)26-21(25-12)29-22(27-19-10-15(23)5-6-18(19)24)28-20(30)14-8-16(31-3)11-17(9-14)32-4/h5-11H,1-4H3,(H2,25,26,27,28,29,30).
What are the key properties of N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 474.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 135437336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).