2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C21H19N7O5 — CID 22142376

IUPAC2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCCO)cc1
InChIInChI=1S/C21H19N7O5/c22-11-14-1-3-15(4-2-14)19-17(20(30)33-10-9-29)13-26-21(27-19)24-8-7-23-18-6-5-16(12-25-18)28(31)32/h1-6,12-13,29H,7-10H2,(H,23,25)(H,24,26,27)
InChIKeyXYGDDLVTKIBLNW-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.99
Rot. Bonds10

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

2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142376) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142376
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCCO)cc1
InChIInChI=1S/C21H19N7O5/c22-11-14-1-3-15(4-2-14)19-17(20(30)33-10-9-29)13-26-21(27-19)24-8-7-23-18-6-5-16(12-25-18)28(31)32/h1-6,12-13,29H,7-10H2,(H,23,25)(H,24,26,27)
InChIKeyXYGDDLVTKIBLNW-UHFFFAOYSA-N
XLogP1.99
TPSA176.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 51.99
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 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142376) is 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is XYGDDLVTKIBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c22-11-14-1-3-15(4-2-14)19-17(20(30)33-10-9-29)13-26-21(27-19)24-8-7-23-18-6-5-16(12-25-18)28(31)32/h1-6,12-13,29H,7-10H2,(H,23,25)(H,24,26,27).
What are the key properties of 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).