5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide

C42H40N14O3 — CID 70002891

IUPAC5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.Nc1ncc(CCCn2cnc3ccccc32)c(-c2ccccc2-c2cnc[nH]2)n1
InChIInChI=1S/C23H21N7.C19H19N7O3/c24-23-26-12-16(6-5-11-30-15-28-19-9-3-4-10-21(19)30)22(29-23)18-8-2-1-7-17(18)20-13-25-14-27-20;1-13(27)24-15-4-2-14(3-5-15)17-8-9-21-19(25-17)22-11-10-20-18-7-6-16(12-23-18)26(28)29/h1-4,7-10,12-15H,5-6,11H2,(H,25,27)(H2,24,26,29);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25)
InChIKeyAOHDCRYFIFRCGF-UHFFFAOYSA-N
MW788.88 g/mol
LogP7.03
Rot. Bonds14

About 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide

5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 70002891) has the molecular formula C42H40N14O3 and a molecular weight of 788.88 g/mol. Its IUPAC name is 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID70002891
Molecular FormulaC42H40N14O3
Molecular Weight788.88 g/mol
Exact Mass788.34
IUPAC Name5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.Nc1ncc(CCCn2cnc3ccccc32)c(-c2ccccc2-c2cnc[nH]2)n1
InChIInChI=1S/C23H21N7.C19H19N7O3/c24-23-26-12-16(6-5-11-30-15-28-19-9-3-4-10-21(19)30)22(29-23)18-8-2-1-7-17(18)20-13-25-14-27-20;1-13(27)24-15-4-2-14(3-5-15)17-8-9-21-19(25-17)22-11-10-20-18-7-6-16(12-23-18)26(28)29/h1-4,7-10,12-15H,5-6,11H2,(H,25,27)(H2,24,26,29);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25)
InChIKeyAOHDCRYFIFRCGF-UHFFFAOYSA-N
XLogP7.03
TPSA233.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide (CID 70002891) is 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.Nc1ncc(CCCn2cnc3ccccc32)c(-c2ccccc2-c2cnc[nH]2)n1.
What is the InChIKey of 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is AOHDCRYFIFRCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7.C19H19N7O3/c24-23-26-12-16(6-5-11-30-15-28-19-9-3-4-10-21(19)30)22(29-23)18-8-2-1-7-17(18)20-13-25-14-27-20;1-13(27)24-15-4-2-14(3-5-15)17-8-9-21-19(25-17)22-11-10-20-18-7-6-16(12-23-18)26(28)29/h1-4,7-10,12-15H,5-6,11H2,(H,25,27)(H2,24,26,29);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25).
What are the key properties of 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 788.88 g/mol, XLogP of 7.03, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzimidazol-1-yl)propyl]-4-[2-(1H-imidazol-5-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 70002891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).