[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate

C23H19Cl2N5O4 — CID 91186774

IUPAC[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate
SMILESO=C(ONC(=O)C1(C(=O)NCc2ccc(Nc3cccc(Cl)c3Cl)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H19Cl2N5O4/c24-17-2-1-3-18(19(17)25)29-16-6-4-14(5-7-16)10-28-21(32)23(8-9-23)22(33)30-34-20(31)15-11-26-13-27-12-15/h1-7,11-13,29H,8-10H2,(H,28,32)(H,30,33)
InChIKeyJVQNRFXJXNSHDY-UHFFFAOYSA-N
MW500.34 g/mol
LogP3.81
Rot. Bonds7

About [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate

[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate (PubChem CID 91186774) has the molecular formula C23H19Cl2N5O4 and a molecular weight of 500.34 g/mol. Its IUPAC name is [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate
PubChem CID91186774
Molecular FormulaC23H19Cl2N5O4
Molecular Weight500.34 g/mol
Exact Mass499.08
IUPAC Name[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate
SMILESO=C(ONC(=O)C1(C(=O)NCc2ccc(Nc3cccc(Cl)c3Cl)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H19Cl2N5O4/c24-17-2-1-3-18(19(17)25)29-16-6-4-14(5-7-16)10-28-21(32)23(8-9-23)22(33)30-34-20(31)15-11-26-13-27-12-15/h1-7,11-13,29H,8-10H2,(H,28,32)(H,30,33)
InChIKeyJVQNRFXJXNSHDY-UHFFFAOYSA-N
XLogP3.81
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate with MolForge

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Related Compounds

1-N'-(2,3-dichlorophenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977068
5-(2,3-dichloroanilino)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189695
1-N-benzyl-1-N'-(3,4-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108974881
1-N'-(2,3-dichlorophenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974716
6-(2,3-dichloroanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109158193
1-N'-(2,6-dichlorophenyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975902
N-[4-(aminomethyl)phenyl]-2,3-dichloroaniline;2,2,2-trifluoroacetic acid
CID 89497330
1-N'-(4-chlorophenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976103
N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
1-N'-(2,3-dichlorophenyl)-1-N-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108972836
5-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 109231446
N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 158746180

Frequently Asked Questions

What is the IUPAC name of [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate?
The IUPAC name of [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate (CID 91186774) is [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate.
What is the SMILES notation for [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate?
The canonical SMILES for [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate is O=C(ONC(=O)C1(C(=O)NCc2ccc(Nc3cccc(Cl)c3Cl)cc2)CC1)c1cncnc1.
What is the InChIKey of [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate?
The InChIKey is JVQNRFXJXNSHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4/c24-17-2-1-3-18(19(17)25)29-16-6-4-14(5-7-16)10-28-21(32)23(8-9-23)22(33)30-34-20(31)15-11-26-13-27-12-15/h1-7,11-13,29H,8-10H2,(H,28,32)(H,30,33).
What are the key properties of [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate?
[[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate has a molecular weight of 500.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[4-(2,3-dichloroanilino)phenyl]methylcarbamoyl]cyclopropanecarbonyl]amino] pyrimidine-5-carboxylate is sourced from PubChem (CID 91186774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).