ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C24H29N7O4 — CID 22142471

IUPACethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C24H29N7O4/c1-4-30(5-2)18-9-7-17(8-10-18)22-20(23(32)35-6-3)16-28-24(29-22)26-14-13-25-21-12-11-19(15-27-21)31(33)34/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyNYQLTGBYFBLCRB-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.99
Rot. Bonds12

About ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142471) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142471
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Nameethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C24H29N7O4/c1-4-30(5-2)18-9-7-17(8-10-18)22-20(23(32)35-6-3)16-28-24(29-22)26-14-13-25-21-12-11-19(15-27-21)31(33)34/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyNYQLTGBYFBLCRB-UHFFFAOYSA-N
XLogP3.99
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
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
6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
CID 22142731
ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
CID 90950764
ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
CID 22142463
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
CID 91594441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142471) is ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is NYQLTGBYFBLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-4-30(5-2)18-9-7-17(8-10-18)22-20(23(32)35-6-3)16-28-24(29-22)26-14-13-25-21-12-11-19(15-27-21)31(33)34/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,27)(H,26,28,29).
What are the key properties of ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).