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

C23H25N7O5 — CID 22142756

IUPACethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C23H25N7O5/c1-3-17-19(22(32)35-4-2)20(14-5-7-15(8-6-14)21(24)31)29-23(28-17)26-12-11-25-18-10-9-16(13-27-18)30(33)34/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,31)(H,25,27)(H,26,28,29)
InChIKeyVKVVQIRXZQTCFK-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.81
Rot. Bonds11

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

ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142756) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142756
Molecular FormulaC23H25N7O5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Nameethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C23H25N7O5/c1-3-17-19(22(32)35-4-2)20(14-5-7-15(8-6-14)21(24)31)29-23(28-17)26-12-11-25-18-10-9-16(13-27-18)30(33)34/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,31)(H,25,27)(H,26,28,29)
InChIKeyVKVVQIRXZQTCFK-UHFFFAOYSA-N
XLogP2.81
TPSA175.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142756) is ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is VKVVQIRXZQTCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-3-17-19(22(32)35-4-2)20(14-5-7-15(8-6-14)21(24)31)29-23(28-17)26-12-11-25-18-10-9-16(13-27-18)30(33)34/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,31)(H,25,27)(H,26,28,29).
What are the key properties of ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).