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

C24H25FN4O4 — CID 66876262

IUPAC2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C24H25FN4O4/c1-15(23(30)31)20-13-26-21(28-22(20)29(2)3)12-16-6-10-19(11-7-16)27-24(32)33-14-17-4-8-18(25)9-5-17/h4-11,13,15H,12,14H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyGSAIQVQEKIWRSQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.21
Rot. Bonds8

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

2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 66876262) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
PubChem CID66876262
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C24H25FN4O4/c1-15(23(30)31)20-13-26-21(28-22(20)29(2)3)12-16-6-10-19(11-7-16)27-24(32)33-14-17-4-8-18(25)9-5-17/h4-11,13,15H,12,14H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyGSAIQVQEKIWRSQ-UHFFFAOYSA-N
XLogP4.21
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (CID 66876262) is 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid is CC(C(=O)O)c1cnc(Cc2ccc(NC(=O)OCc3ccc(F)cc3)cc2)nc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is GSAIQVQEKIWRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15(23(30)31)20-13-26-21(28-22(20)29(2)3)12-16-6-10-19(11-7-16)27-24(32)33-14-17-4-8-18(25)9-5-17/h4-11,13,15H,12,14H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 452.49 g/mol, XLogP of 4.21, 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]propanoic acid is sourced from PubChem (CID 66876262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).