2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate

C41H41Cl2N13O5 — CID 70161263

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCc1nc(NCCNc2ccccn2)nc(-c2ccc(C(N)=O)cc2)c1C(=O)OCCN(Cc1ccc(Cl)cc1Cl)c1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C41H41Cl2N13O5/c1-2-32-36(37(26-6-8-27(9-7-26)38(44)57)54-41(52-32)50-20-18-46-33-5-3-4-15-45-33)39(58)61-22-21-55(25-28-10-11-29(42)23-31(28)43)35-14-16-48-40(53-35)49-19-17-47-34-13-12-30(24-51-34)56(59)60/h3-16,23-24H,2,17-22,25H2,1H3,(H2,44,57)(H,45,46)(H,47,51)(H,48,49,53)(H,50,52,54)
InChIKeyNEYQLTQOZLBCEC-UHFFFAOYSA-N
MW866.77 g/mol
LogP6.51
Rot. Bonds21

About 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate

2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate (PubChem CID 70161263) has the molecular formula C41H41Cl2N13O5 and a molecular weight of 866.77 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
PubChem CID70161263
Molecular FormulaC41H41Cl2N13O5
Molecular Weight866.77 g/mol
Exact Mass865.27
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCc1nc(NCCNc2ccccn2)nc(-c2ccc(C(N)=O)cc2)c1C(=O)OCCN(Cc1ccc(Cl)cc1Cl)c1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C41H41Cl2N13O5/c1-2-32-36(37(26-6-8-27(9-7-26)38(44)57)54-41(52-32)50-20-18-46-33-5-3-4-15-45-33)39(58)61-22-21-55(25-28-10-11-29(42)23-31(28)43)35-14-16-48-40(53-35)49-19-17-47-34-13-12-30(24-51-34)56(59)60/h3-16,23-24H,2,17-22,25H2,1H3,(H2,44,57)(H,45,46)(H,47,51)(H,48,49,53)(H,50,52,54)
InChIKeyNEYQLTQOZLBCEC-UHFFFAOYSA-N
XLogP6.51
TPSA241.23 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.77
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate (CID 70161263) is 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate is CCc1nc(NCCNc2ccccn2)nc(-c2ccc(C(N)=O)cc2)c1C(=O)OCCN(Cc1ccc(Cl)cc1Cl)c1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is NEYQLTQOZLBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2N13O5/c1-2-32-36(37(26-6-8-27(9-7-26)38(44)57)54-41(52-32)50-20-18-46-33-5-3-4-15-45-33)39(58)61-22-21-55(25-28-10-11-29(42)23-31(28)43)35-14-16-48-40(53-35)49-19-17-47-34-13-12-30(24-51-34)56(59)60/h3-16,23-24H,2,17-22,25H2,1H3,(H2,44,57)(H,45,46)(H,47,51)(H,48,49,53)(H,50,52,54).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 866.77 g/mol, XLogP of 6.51, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 70161263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).