N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide

C22H21Cl2N5O2 — CID 16678106

IUPACN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C22H21Cl2N5O2/c1-14(30)28-16-8-6-15(7-9-16)19-10-13-27-22(29-19)26-12-3-11-25-21(31)20-17(23)4-2-5-18(20)24/h2,4-10,13H,3,11-12H2,1H3,(H,25,31)(H,28,30)(H,26,27,29)
InChIKeyJWRXOIAKTAXUHC-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.64
Rot. Bonds8

About N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide

N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide (PubChem CID 16678106) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
PubChem CID16678106
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C22H21Cl2N5O2/c1-14(30)28-16-8-6-15(7-9-16)19-10-13-27-22(29-19)26-12-3-11-25-21(31)20-17(23)4-2-5-18(20)24/h2,4-10,13H,3,11-12H2,1H3,(H,25,31)(H,28,30)(H,26,27,29)
InChIKeyJWRXOIAKTAXUHC-UHFFFAOYSA-N
XLogP4.64
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide?
The IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide (CID 16678106) is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide is CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide?
The InChIKey is JWRXOIAKTAXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-14(30)28-16-8-6-15(7-9-16)19-10-13-27-22(29-19)26-12-3-11-25-21(31)20-17(23)4-2-5-18(20)24/h2,4-10,13H,3,11-12H2,1H3,(H,25,31)(H,28,30)(H,26,27,29).
What are the key properties of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide?
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide has a molecular weight of 458.35 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide is sourced from PubChem (CID 16678106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).