N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide

C22H22ClN5O3 — CID 135436053

IUPACN-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C22H22ClN5O3/c1-13-10-14(2)25-21(24-13)28-22(26-18-12-16(23)8-9-19(18)31-4)27-20(29)15-6-5-7-17(11-15)30-3/h5-12H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyKGQDWOUUJZKALY-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.29
Rot. Bonds5

About N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide

N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide (PubChem CID 135436053) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
PubChem CID135436053
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC NameN-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C22H22ClN5O3/c1-13-10-14(2)25-21(24-13)28-22(26-18-12-16(23)8-9-19(18)31-4)27-20(29)15-6-5-7-17(11-15)30-3/h5-12H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyKGQDWOUUJZKALY-UHFFFAOYSA-N
XLogP4.29
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.29
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-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 135437336
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 135452363
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135516406
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(2-ethoxyphenyl)carbamimidoyl]benzamide
CID 135992391
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
CID 50818526
4-methoxy-3-[(3-methoxybenzoyl)amino]-N-methylbenzamide
CID 87001832
4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11429828
N-(5-chloro-2-methoxyphenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337413
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
2-(3-chloroanilino)-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337046

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide?
The IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide (CID 135436053) is N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide?
The canonical SMILES for N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2OC)c1.
What is the InChIKey of N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide?
The InChIKey is KGQDWOUUJZKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-13-10-14(2)25-21(24-13)28-22(26-18-12-16(23)8-9-19(18)31-4)27-20(29)15-6-5-7-17(11-15)30-3/h5-12H,1-4H3,(H2,24,25,26,27,28,29).
What are the key properties of N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide?
N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide has a molecular weight of 439.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide is sourced from PubChem (CID 135436053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).