N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide

C35H32N14O7 — CID 87938588

IUPACN'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.O=[N+]([O-])c1ccc(NCCNc2ncc([N+](=O)[O-])c(-c3ccccc3)n2)nc1
InChIInChI=1S/C18H17N7O3.C17H15N7O4/c19-17(26)13-3-1-12(2-4-13)15-7-8-21-18(24-15)22-10-9-20-16-6-5-14(11-23-16)25(27)28;25-23(26)13-6-7-15(20-10-13)18-8-9-19-17-21-11-14(24(27)28)16(22-17)12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H2,19,26)(H,20,23)(H,21,22,24);1-7,10-11H,8-9H2,(H,18,20)(H,19,21,22)
InChIKeyYGQSUTOSRLHMAO-UHFFFAOYSA-N
MW760.73 g/mol
LogP4.95
Rot. Bonds16

About N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide

N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide (PubChem CID 87938588) has the molecular formula C35H32N14O7 and a molecular weight of 760.73 g/mol. Its IUPAC name is N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
PubChem CID87938588
Molecular FormulaC35H32N14O7
Molecular Weight760.73 g/mol
Exact Mass760.26
IUPAC NameN'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.O=[N+]([O-])c1ccc(NCCNc2ncc([N+](=O)[O-])c(-c3ccccc3)n2)nc1
InChIInChI=1S/C18H17N7O3.C17H15N7O4/c19-17(26)13-3-1-12(2-4-13)15-7-8-21-18(24-15)22-10-9-20-16-6-5-14(11-23-16)25(27)28;25-23(26)13-6-7-15(20-10-13)18-8-9-19-17-21-11-14(24(27)28)16(22-17)12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H2,19,26)(H,20,23)(H,21,22,24);1-7,10-11H,8-9H2,(H,18,20)(H,19,21,22)
InChIKeyYGQSUTOSRLHMAO-UHFFFAOYSA-N
XLogP4.95
TPSA297.97 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.73
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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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Related Compounds

4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
4-[2-[2-(pyridin-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;N'-pyridin-2-ylethane-1,2-diamine
CID 70205206
N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142687
N-[(3,4-difluorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142708
N'-[4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 67564146
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716
N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
CID 22143025
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721

Frequently Asked Questions

What is the IUPAC name of N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide (CID 87938588) is N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.O=[N+]([O-])c1ccc(NCCNc2ncc([N+](=O)[O-])c(-c3ccccc3)n2)nc1.
What is the InChIKey of N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?
The InChIKey is YGQSUTOSRLHMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3.C17H15N7O4/c19-17(26)13-3-1-12(2-4-13)15-7-8-21-18(24-15)22-10-9-20-16-6-5-14(11-23-16)25(27)28;25-23(26)13-6-7-15(20-10-13)18-8-9-19-17-21-11-14(24(27)28)16(22-17)12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H2,19,26)(H,20,23)(H,21,22,24);1-7,10-11H,8-9H2,(H,18,20)(H,19,21,22).
What are the key properties of N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide has a molecular weight of 760.73 g/mol, XLogP of 4.95, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 87938588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).