4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide

C41H36Cl4N10O3 — CID 161353599

IUPAC4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3ccc(Cl)c(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCCc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc1
InChIInChI=1S/C21H18Cl2N6O.C20H18Cl2N4O2/c22-14-10-17-18(11-15(14)23)28-19(27-17)2-1-8-25-21-26-9-7-16(29-21)12-3-5-13(6-4-12)20(24)30;21-16-7-6-15(12-17(16)22)28-11-1-9-24-20-25-10-8-18(26-20)13-2-4-14(5-3-13)19(23)27/h3-7,9-11H,1-2,8H2,(H2,24,30)(H,27,28)(H,25,26,29);2-8,10,12H,1,9,11H2,(H2,23,27)(H,24,25,26)
InChIKeyVOFYKMUPGKGRIK-UHFFFAOYSA-N
MW858.62 g/mol
LogP8.90
Rot. Bonds15

About 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide

4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide (PubChem CID 161353599) has the molecular formula C41H36Cl4N10O3 and a molecular weight of 858.62 g/mol. Its IUPAC name is 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide
PubChem CID161353599
Molecular FormulaC41H36Cl4N10O3
Molecular Weight858.62 g/mol
Exact Mass856.17
IUPAC Name4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3ccc(Cl)c(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCCc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc1
InChIInChI=1S/C21H18Cl2N6O.C20H18Cl2N4O2/c22-14-10-17-18(11-15(14)23)28-19(27-17)2-1-8-25-21-26-9-7-16(29-21)12-3-5-13(6-4-12)20(24)30;21-16-7-6-15(12-17(16)22)28-11-1-9-24-20-25-10-8-18(26-20)13-2-4-14(5-3-13)19(23)27/h3-7,9-11H,1-2,8H2,(H2,24,30)(H,27,28)(H,25,26,29);2-8,10,12H,1,9,11H2,(H2,23,27)(H,24,25,26)
InChIKeyVOFYKMUPGKGRIK-UHFFFAOYSA-N
XLogP8.90
TPSA199.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.62
LogP ≤ 58.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 22143006
4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
CID 22142551
N-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 59018410
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide
CID 174426757
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55933060
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 46172980
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
4-[2-(1-naphthalen-2-yloxypropylamino)pyrimidin-4-yl]benzamide
CID 22143028
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide (CID 161353599) is 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCCOc3ccc(Cl)c(Cl)c3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCCc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc1.
What is the InChIKey of 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The InChIKey is VOFYKMUPGKGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O.C20H18Cl2N4O2/c22-14-10-17-18(11-15(14)23)28-19(27-17)2-1-8-25-21-26-9-7-16(29-21)12-3-5-13(6-4-12)20(24)30;21-16-7-6-15(12-17(16)22)28-11-1-9-24-20-25-10-8-18(26-20)13-2-4-14(5-3-13)19(23)27/h3-7,9-11H,1-2,8H2,(H2,24,30)(H,27,28)(H,25,26,29);2-8,10,12H,1,9,11H2,(H2,23,27)(H,24,25,26).
What are the key properties of 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide?
4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide has a molecular weight of 858.62 g/mol, XLogP of 8.90, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 161353599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).