2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid

C23H23FN4O3 — CID 59514549

IUPAC2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C23H23FN4O3/c1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyHFENOWNHMIFNFE-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514549) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
PubChem CID59514549
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C23H23FN4O3/c1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyHFENOWNHMIFNFE-UHFFFAOYSA-N
XLogP3.71
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid (CID 59514549) is 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.
What is the InChIKey of 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is HFENOWNHMIFNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid has a molecular weight of 422.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).