2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid

C23H25FN4O3 — CID 70326008

IUPAC2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)C1=C(c2ccccc2F)NC(NCC(=O)O)=NC1
InChIInChI=1S/C23H25FN4O3/c1-15(2)28(14-16-8-4-3-5-9-16)22(31)18-12-25-23(26-13-20(29)30)27-21(18)17-10-6-7-11-19(17)24/h3-11,15H,12-14H2,1-2H3,(H,29,30)(H2,25,26,27)
InChIKeyRYXWWTNRIXPBCO-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.61
Rot. Bonds7

About 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid

2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid (PubChem CID 70326008) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid
PubChem CID70326008
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)C1=C(c2ccccc2F)NC(NCC(=O)O)=NC1
InChIInChI=1S/C23H25FN4O3/c1-15(2)28(14-16-8-4-3-5-9-16)22(31)18-12-25-23(26-13-20(29)30)27-21(18)17-10-6-7-11-19(17)24/h3-11,15H,12-14H2,1-2H3,(H,29,30)(H2,25,26,27)
InChIKeyRYXWWTNRIXPBCO-UHFFFAOYSA-N
XLogP2.61
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid (CID 70326008) is 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid is CC(C)N(Cc1ccccc1)C(=O)C1=C(c2ccccc2F)NC(NCC(=O)O)=NC1.
What is the InChIKey of 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid?
The InChIKey is RYXWWTNRIXPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15(2)28(14-16-8-4-3-5-9-16)22(31)18-12-25-23(26-13-20(29)30)27-21(18)17-10-6-7-11-19(17)24/h3-11,15H,12-14H2,1-2H3,(H,29,30)(H2,25,26,27).
What are the key properties of 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid?
2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[benzyl(propan-2-yl)carbamoyl]-6-(2-fluorophenyl)-1,4-dihydropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 70326008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).