4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid

C24H20N6O4 — CID 68569252

IUPAC4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1NCCNc1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C24H20N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,31,32)(H,33,34)(H,25,27,29)(H,26,28,30)
InChIKeyYCXZGKVVRWDCPV-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.52
Rot. Bonds9

About 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid

4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 68569252) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid
PubChem CID68569252
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1NCCNc1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C24H20N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,31,32)(H,33,34)(H,25,27,29)(H,26,28,30)
InChIKeyYCXZGKVVRWDCPV-UHFFFAOYSA-N
XLogP3.52
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid (CID 68569252) is 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1NCCNc1nc(-c2ccccc2)ncc1C(=O)O.
What is the InChIKey of 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is YCXZGKVVRWDCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,31,32)(H,33,34)(H,25,27,29)(H,26,28,30).
What are the key properties of 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid?
4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 68569252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).