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

C42H40N14O3 — CID 70002893

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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.c1ccc2[nH]c(CCCNc3nccc(-c4ccc(-c5ncc[nH]5)cc4)n3)nc2c1
InChIInChI=1S/C23H21N7.C19H19N7O3/c1-2-5-20-19(4-1)28-21(29-20)6-3-12-26-23-27-13-11-18(30-23)16-7-9-17(10-8-16)22-24-14-15-25-22;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/h1-2,4-5,7-11,13-15H,3,6,12H2,(H,24,25)(H,28,29)(H,26,27,30);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25)
InChIKeyFOXYPERHHZGXFU-UHFFFAOYSA-N
MW788.88 g/mol
LogP7.38
Rot. Bonds15

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

N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 70002893) has the molecular formula C42H40N14O3 and a molecular weight of 788.88 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID70002893
Molecular FormulaC42H40N14O3
Molecular Weight788.88 g/mol
Exact Mass788.34
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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.c1ccc2[nH]c(CCCNc3nccc(-c4ccc(-c5ncc[nH]5)cc4)n3)nc2c1
InChIInChI=1S/C23H21N7.C19H19N7O3/c1-2-5-20-19(4-1)28-21(29-20)6-3-12-26-23-27-13-11-18(30-23)16-7-9-17(10-8-16)22-24-14-15-25-22;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/h1-2,4-5,7-11,13-15H,3,6,12H2,(H,24,25)(H,28,29)(H,26,27,30);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25)
InChIKeyFOXYPERHHZGXFU-UHFFFAOYSA-N
XLogP7.38
TPSA230.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 57.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide (CID 70002893) is N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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 N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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.c1ccc2[nH]c(CCCNc3nccc(-c4ccc(-c5ncc[nH]5)cc4)n3)nc2c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is FOXYPERHHZGXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7.C19H19N7O3/c1-2-5-20-19(4-1)28-21(29-20)6-3-12-26-23-27-13-11-18(30-23)16-7-9-17(10-8-16)22-24-14-15-25-22;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/h1-2,4-5,7-11,13-15H,3,6,12H2,(H,24,25)(H,28,29)(H,26,27,30);2-9,12H,10-11H2,1H3,(H,20,23)(H,24,27)(H,21,22,25).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-amine;N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]acetamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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 7.38, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-4-[4-(1H-imidazol-2-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 70002893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).