ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate

C26H24N8O5 — CID 18469958

IUPACethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H24N8O5/c1-2-39-25(36)21-22(16-3-5-18(6-4-16)24(27)35)32-26(33-23(21)17-9-11-28-12-10-17)30-14-13-29-20-8-7-19(15-31-20)34(37)38/h3-12,15H,2,13-14H2,1H3,(H2,27,35)(H,29,31)(H,30,32,33)
InChIKeyIEFFACKAZDJCSC-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.31
Rot. Bonds11

About ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate

ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate (PubChem CID 18469958) has the molecular formula C26H24N8O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
PubChem CID18469958
Molecular FormulaC26H24N8O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Nameethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H24N8O5/c1-2-39-25(36)21-22(16-3-5-18(6-4-16)24(27)35)32-26(33-23(21)17-9-11-28-12-10-17)30-14-13-29-20-8-7-19(15-31-20)34(37)38/h3-12,15H,2,13-14H2,1H3,(H2,27,35)(H,29,31)(H,30,32,33)
InChIKeyIEFFACKAZDJCSC-UHFFFAOYSA-N
XLogP3.31
TPSA188.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate (CID 18469958) is ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccncc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate?
The InChIKey is IEFFACKAZDJCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O5/c1-2-39-25(36)21-22(16-3-5-18(6-4-16)24(27)35)32-26(33-23(21)17-9-11-28-12-10-17)30-14-13-29-20-8-7-19(15-31-20)34(37)38/h3-12,15H,2,13-14H2,1H3,(H2,27,35)(H,29,31)(H,30,32,33).
What are the key properties of ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate?
ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate has a molecular weight of 528.53 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 18469958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).