2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C23H23FN4O4 — CID 46908750

IUPAC2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H23FN4O4/c1-28(2)22-17(12-21(29)30)13-25-20(27-22)11-15-5-9-19(10-6-15)26-23(31)32-14-16-3-7-18(24)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyQLEXLARZQWPJAH-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 46908750) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID46908750
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H23FN4O4/c1-28(2)22-17(12-21(29)30)13-25-20(27-22)11-15-5-9-19(10-6-15)26-23(31)32-14-16-3-7-18(24)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyQLEXLARZQWPJAH-UHFFFAOYSA-N
XLogP3.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
3-[4-[4-[5-[3-[(3-Amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid
CID 134819759
(R)-3-Benzyloxycarbonylamino-4-{5-methyl-2-oxo-4-[4-(pyrimidin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-butyric acid
CID 44291646
Bptf-IN-1
CID 155812015
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44594261
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
N-[3-(methoxymethyl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 45904082
N-(2-Benzyloxy-5-trifluoromethylpyrimidine-4-yl)-4-methylaniline
CID 122206382
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-pyrimidin-2-ylacetamide
CID 18319711
N2,N4-bis(4-methoxycarbonylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 15604085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 46908750) is 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is QLEXLARZQWPJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-28(2)22-17(12-21(29)30)13-25-20(27-22)11-15-5-9-19(10-6-15)26-23(31)32-14-16-3-7-18(24)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 438.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46908750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).