4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide

C24H24Cl2N6O — CID 57382980

IUPAC4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCC(Nc2ncccn2)CC1)Nc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N6O/c25-17-7-5-16(6-8-17)22(33)32-24(31-21-4-1-3-18(26)15-21)30-20-11-9-19(10-12-20)29-23-27-13-2-14-28-23/h1-8,13-15,19-20H,9-12H2,(H,27,28,29)(H2,30,31,32,33)
InChIKeyYIHUHJKHXRCOKD-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.40
Rot. Bonds5

About 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide

4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide (PubChem CID 57382980) has the molecular formula C24H24Cl2N6O and a molecular weight of 483.40 g/mol. Its IUPAC name is 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
PubChem CID57382980
Molecular FormulaC24H24Cl2N6O
Molecular Weight483.40 g/mol
Exact Mass482.14
IUPAC Name4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCC(Nc2ncccn2)CC1)Nc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N6O/c25-17-7-5-16(6-8-17)22(33)32-24(31-21-4-1-3-18(26)15-21)30-20-11-9-19(10-12-20)29-23-27-13-2-14-28-23/h1-8,13-15,19-20H,9-12H2,(H,27,28,29)(H2,30,31,32,33)
InChIKeyYIHUHJKHXRCOKD-UHFFFAOYSA-N
XLogP5.40
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
CID 67966965
tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
N-(3-chlorophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297953
N-(3-chlorophenyl)-2-(cycloheptylamino)pyrimidine-5-carboxamide
CID 109263215
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
2-N-(3-chlorophenyl)-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093921
3-N-(3-chlorophenyl)-5-N-cyclopentylpyridine-3,5-dicarboxamide
CID 109102765
N-[2-(3-chlorophenyl)ethyl]-2-(cyclopropylamino)pyrimidine-5-carboxamide
CID 109247539
3-N-(3-chlorophenyl)-5-N-cyclohexylpyridine-3,5-dicarboxamide
CID 109103090
2-N-(3-chlorophenyl)-6-N-cyclopentylpyridine-2,6-dicarboxamide
CID 109095035

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide (CID 57382980) is 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide is O=C(N/C(=N\C1CCC(Nc2ncccn2)CC1)Nc1cccc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide?
The InChIKey is YIHUHJKHXRCOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O/c25-17-7-5-16(6-8-17)22(33)32-24(31-21-4-1-3-18(26)15-21)30-20-11-9-19(10-12-20)29-23-27-13-2-14-28-23/h1-8,13-15,19-20H,9-12H2,(H,27,28,29)(H2,30,31,32,33).
What are the key properties of 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide?
4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide has a molecular weight of 483.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide is sourced from PubChem (CID 57382980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).