5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid

C23H23FN6O5 — CID 122614575

IUPAC5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc1N1CCOCC1
InChIInChI=1S/C23H23FN6O5/c1-2-35-19-18(22(31)32)28-20(29-21(19)30-8-10-34-11-9-30)14-6-7-17(25-13-14)27-23(33)26-16-5-3-4-15(24)12-16/h3-7,12-13H,2,8-11H2,1H3,(H,31,32)(H2,25,26,27,33)
InChIKeyNDHNTHZIOOFQNH-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.26
Rot. Bonds7

About 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid

5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid (PubChem CID 122614575) has the molecular formula C23H23FN6O5 and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid
PubChem CID122614575
Molecular FormulaC23H23FN6O5
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc1N1CCOCC1
InChIInChI=1S/C23H23FN6O5/c1-2-35-19-18(22(31)32)28-20(29-21(19)30-8-10-34-11-9-30)14-6-7-17(25-13-14)27-23(33)26-16-5-3-4-15(24)12-16/h3-7,12-13H,2,8-11H2,1H3,(H,31,32)(H2,25,26,27,33)
InChIKeyNDHNTHZIOOFQNH-UHFFFAOYSA-N
XLogP3.26
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid (CID 122614575) is 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid is CCOc1c(C(=O)O)nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc1N1CCOCC1.
What is the InChIKey of 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid?
The InChIKey is NDHNTHZIOOFQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5/c1-2-35-19-18(22(31)32)28-20(29-21(19)30-8-10-34-11-9-30)14-6-7-17(25-13-14)27-23(33)26-16-5-3-4-15(24)12-16/h3-7,12-13H,2,8-11H2,1H3,(H,31,32)(H2,25,26,27,33).
What are the key properties of 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid?
5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid has a molecular weight of 482.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 122614575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).