4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

C24H22N6O4 — CID 173279153

IUPAC4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C24H22N6O4/c1-2-19-21(23(31)32)22(17-8-7-15-5-3-4-6-16(15)13-17)29-24(28-19)26-12-11-25-20-10-9-18(14-27-20)30(33)34/h3-10,13-14H,2,11-12H2,1H3,(H,25,27)(H,31,32)(H,26,28,29)
InChIKeyHXQHKRDPNSIKHY-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.38
Rot. Bonds9

About 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 173279153) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID173279153
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C24H22N6O4/c1-2-19-21(23(31)32)22(17-8-7-15-5-3-4-6-16(15)13-17)29-24(28-19)26-12-11-25-20-10-9-18(14-27-20)30(33)34/h3-10,13-14H,2,11-12H2,1H3,(H,25,27)(H,31,32)(H,26,28,29)
InChIKeyHXQHKRDPNSIKHY-UHFFFAOYSA-N
XLogP4.38
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.38
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

4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
N-(2-naphthalen-2-yloxyethyl)-5-nitropyridin-2-amine
CID 26448348
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid
CID 87939572
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
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (CID 173279153) is 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc3ccccc3c2)c1C(=O)O.
What is the InChIKey of 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is HXQHKRDPNSIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-2-19-21(23(31)32)22(17-8-7-15-5-3-4-6-16(15)13-17)29-24(28-19)26-12-11-25-20-10-9-18(14-27-20)30(33)34/h3-10,13-14H,2,11-12H2,1H3,(H,25,27)(H,31,32)(H,26,28,29).
What are the key properties of 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 458.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 173279153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).