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

C23H25N9O4 — CID 22142467

IUPAC2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N9O4/c1-31(2)11-12-36-22(33)17-14-28-23(30-20(17)16-5-3-15(13-24)4-6-16)27-10-9-26-19-8-7-18(32(34)35)21(25)29-19/h3-8,14H,9-12H2,1-2H3,(H3,25,26,29)(H,27,28,30)
InChIKeyIHFKQMFLPZQGCQ-UHFFFAOYSA-N
MW491.51 g/mol
LogP2.14
Rot. Bonds11

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

2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate (PubChem CID 22142467) has the molecular formula C23H25N9O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate
PubChem CID22142467
Molecular FormulaC23H25N9O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N9O4/c1-31(2)11-12-36-22(33)17-14-28-23(30-20(17)16-5-3-15(13-24)4-6-16)27-10-9-26-19-8-7-18(32(34)35)21(25)29-19/h3-8,14H,9-12H2,1-2H3,(H3,25,26,29)(H,27,28,30)
InChIKeyIHFKQMFLPZQGCQ-UHFFFAOYSA-N
XLogP2.14
TPSA185.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate (CID 22142467) is 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate is CN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate?
The InChIKey is IHFKQMFLPZQGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4/c1-31(2)11-12-36-22(33)17-14-28-23(30-20(17)16-5-3-15(13-24)4-6-16)27-10-9-26-19-8-7-18(32(34)35)21(25)29-19/h3-8,14H,9-12H2,1-2H3,(H3,25,26,29)(H,27,28,30).
What are the key properties of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate?
2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-cyanophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).