2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid

C20H15F2N7O2 — CID 27056141

IUPAC2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid
SMILESCc1ccc(-n2nnnc2-c2cnc(NCC(=O)O)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H15F2N7O2/c1-11-2-5-13(6-3-11)29-19(26-27-28-29)15-9-23-20(24-10-17(30)31)25-18(15)14-7-4-12(21)8-16(14)22/h2-9H,10H2,1H3,(H,30,31)(H,23,24,25)
InChIKeyCJMMRLGUHNZDKQ-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.87
Rot. Bonds6

About 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid

2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 27056141) has the molecular formula C20H15F2N7O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid
PubChem CID27056141
Molecular FormulaC20H15F2N7O2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid
SMILESCc1ccc(-n2nnnc2-c2cnc(NCC(=O)O)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H15F2N7O2/c1-11-2-5-13(6-3-11)29-19(26-27-28-29)15-9-23-20(24-10-17(30)31)25-18(15)14-7-4-12(21)8-16(14)22/h2-9H,10H2,1H3,(H,30,31)(H,23,24,25)
InChIKeyCJMMRLGUHNZDKQ-UHFFFAOYSA-N
XLogP2.87
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid (CID 27056141) is 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid is Cc1ccc(-n2nnnc2-c2cnc(NCC(=O)O)nc2-c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is CJMMRLGUHNZDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O2/c1-11-2-5-13(6-3-11)29-19(26-27-28-29)15-9-23-20(24-10-17(30)31)25-18(15)14-7-4-12(21)8-16(14)22/h2-9H,10H2,1H3,(H,30,31)(H,23,24,25).
What are the key properties of 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid?
2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 423.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 27056141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).