4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

C19H15N7O4 — CID 22142411

IUPAC4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1
InChIInChI=1S/C19H15N7O4/c20-9-12-1-3-13(4-2-12)17-15(18(27)28)11-24-19(25-17)22-8-7-21-16-6-5-14(10-23-16)26(29)30/h1-6,10-11H,7-8H2,(H,21,23)(H,27,28)(H,22,24,25)
InChIKeyCMMMWMFAXFZSRT-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.54
Rot. Bonds8

About 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 22142411) has the molecular formula C19H15N7O4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID22142411
Molecular FormulaC19H15N7O4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1
InChIInChI=1S/C19H15N7O4/c20-9-12-1-3-13(4-2-12)17-15(18(27)28)11-24-19(25-17)22-8-7-21-16-6-5-14(10-23-16)26(29)30/h1-6,10-11H,7-8H2,(H,21,23)(H,27,28)(H,22,24,25)
InChIKeyCMMMWMFAXFZSRT-UHFFFAOYSA-N
XLogP2.54
TPSA166.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (CID 22142411) is 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is CMMMWMFAXFZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O4/c20-9-12-1-3-13(4-2-12)17-15(18(27)28)11-24-19(25-17)22-8-7-21-16-6-5-14(10-23-16)26(29)30/h1-6,10-11H,7-8H2,(H,21,23)(H,27,28)(H,22,24,25).
What are the key properties of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 405.37 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22142411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).