4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide

C19H19N7O3 — CID 22142855

IUPAC4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C19H19N7O3/c20-18(27)14-4-2-13(3-5-14)16-8-11-23-19(25-16)22-10-1-9-21-17-7-6-15(12-24-17)26(28)29/h2-8,11-12H,1,9-10H2,(H2,20,27)(H,21,24)(H,22,23,25)
InChIKeyKHDCNLWYERKKRW-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.46
Rot. Bonds9

About 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide

4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide (PubChem CID 22142855) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
PubChem CID22142855
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C19H19N7O3/c20-18(27)14-4-2-13(3-5-14)16-8-11-23-19(25-16)22-10-1-9-21-17-7-6-15(12-24-17)26(28)29/h2-8,11-12H,1,9-10H2,(H2,20,27)(H,21,24)(H,22,23,25)
InChIKeyKHDCNLWYERKKRW-UHFFFAOYSA-N
XLogP2.46
TPSA148.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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
N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142687
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
N-[(3,4-difluorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142708
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
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide
CID 87779068
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-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 22143006
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide (CID 22142855) is 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide?
The InChIKey is KHDCNLWYERKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c20-18(27)14-4-2-13(3-5-14)16-8-11-23-19(25-16)22-10-1-9-21-17-7-6-15(12-24-17)26(28)29/h2-8,11-12H,1,9-10H2,(H2,20,27)(H,21,24)(H,22,23,25).
What are the key properties of 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide?
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide has a molecular weight of 393.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 22142855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).