2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F3N4O6 — CID 158119854

IUPAC2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(N3CCN(C(=O)O)C(CO)C3)nc(-c3ccccc3O)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4.C2HF3O2/c1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)27)23-20(15)24-8-9-25(21(28)29)14(11-24)12-26;3-2(4,5)1(6)7/h2-7,10,14,26-27H,8-9,11-12H2,1H3,(H,28,29);(H,6,7)
InChIKeyFRLYLTXOGDMDNK-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.11
Rot. Bonds3

About 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158119854) has the molecular formula C23H23F3N4O6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID158119854
Molecular FormulaC23H23F3N4O6
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(N3CCN(C(=O)O)C(CO)C3)nc(-c3ccccc3O)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4.C2HF3O2/c1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)27)23-20(15)24-8-9-25(21(28)29)14(11-24)12-26;3-2(4,5)1(6)7/h2-7,10,14,26-27H,8-9,11-12H2,1H3,(H,28,29);(H,6,7)
InChIKeyFRLYLTXOGDMDNK-UHFFFAOYSA-N
XLogP3.11
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158119854) is 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc2c(N3CCN(C(=O)O)C(CO)C3)nc(-c3ccccc3O)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FRLYLTXOGDMDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.C2HF3O2/c1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)27)23-20(15)24-8-9-25(21(28)29)14(11-24)12-26;3-2(4,5)1(6)7/h2-7,10,14,26-27H,8-9,11-12H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 508.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158119854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).