2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid

C26H27FN4O5 — CID 70309090

IUPAC2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C
InChIInChI=1S/C26H27FN4O5/c1-16-8-19(4-6-21(16)26(35)36-3)12-31(14-24(32)33)13-20-10-23(30-15-29-20)25(34)28-11-18-5-7-22(27)17(2)9-18/h4-10,15H,11-14H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyDDHWRTYKAAKNRZ-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.04
Rot. Bonds10

About 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid

2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid (PubChem CID 70309090) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid
PubChem CID70309090
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C
InChIInChI=1S/C26H27FN4O5/c1-16-8-19(4-6-21(16)26(35)36-3)12-31(14-24(32)33)13-20-10-23(30-15-29-20)25(34)28-11-18-5-7-22(27)17(2)9-18/h4-10,15H,11-14H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyDDHWRTYKAAKNRZ-UHFFFAOYSA-N
XLogP3.04
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid (CID 70309090) is 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid is COC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C.
What is the InChIKey of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid?
The InChIKey is DDHWRTYKAAKNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-16-8-19(4-6-21(16)26(35)36-3)12-31(14-24(32)33)13-20-10-23(30-15-29-20)25(34)28-11-18-5-7-22(27)17(2)9-18/h4-10,15H,11-14H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid?
2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid has a molecular weight of 494.52 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(4-methoxycarbonyl-3-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 70309090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).