1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea

C20H26ClN7O2 — CID 17089922

IUPAC1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCN2CCOCC2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H26ClN7O2/c1-14-13-15(2)24-19(23-14)26-18(22-7-8-28-9-11-30-12-10-28)27-20(29)25-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3,(H3,22,23,24,25,26,27,29)
InChIKeyMBCQWJCAUARUPA-UHFFFAOYSA-N
MW431.93 g/mol
LogP2.67
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea

1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea (PubChem CID 17089922) has the molecular formula C20H26ClN7O2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
PubChem CID17089922
Molecular FormulaC20H26ClN7O2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCN2CCOCC2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H26ClN7O2/c1-14-13-15(2)24-19(23-14)26-18(22-7-8-28-9-11-30-12-10-28)27-20(29)25-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3,(H3,22,23,24,25,26,27,29)
InChIKeyMBCQWJCAUARUPA-UHFFFAOYSA-N
XLogP2.67
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 52.67
H-Bond Donors ≤ 53
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

1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089575
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089920
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089947
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17078277
2-(4-chloroanilino)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109325370
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
CID 17090040
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820064
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
CID 50820093

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea (CID 17089922) is 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N/CCN2CCOCC2)NC(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The InChIKey is MBCQWJCAUARUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2/c1-14-13-15(2)24-19(23-14)26-18(22-7-8-28-9-11-30-12-10-28)27-20(29)25-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3,(H3,22,23,24,25,26,27,29).
What are the key properties of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea has a molecular weight of 431.93 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea is sourced from PubChem (CID 17089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).