2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C17H21ClF3N5O3 — CID 120813334

IUPAC2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H20F3N5O3.ClH/c18-17(19,20)13(24-7-5-21-6-8-24)9-22-14(26)10-25-15(27)11-3-1-2-4-12(11)23-16(25)28;/h1-4,13,21H,5-10H2,(H,22,26)(H,23,28);1H
InChIKeyVWWAXOFVGNGWQT-UHFFFAOYSA-N
MW435.83 g/mol
LogP0.06
Rot. Bonds5

About 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120813334) has the molecular formula C17H21ClF3N5O3 and a molecular weight of 435.83 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120813334
Molecular FormulaC17H21ClF3N5O3
Molecular Weight435.83 g/mol
Exact Mass435.13
IUPAC Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H20F3N5O3.ClH/c18-17(19,20)13(24-7-5-21-6-8-24)9-22-14(26)10-25-15(27)11-3-1-2-4-12(11)23-16(25)28;/h1-4,13,21H,5-10H2,(H,22,26)(H,23,28);1H
InChIKeyVWWAXOFVGNGWQT-UHFFFAOYSA-N
XLogP0.06
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120813334) is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is VWWAXOFVGNGWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3.ClH/c18-17(19,20)13(24-7-5-21-6-8-24)9-22-14(26)10-25-15(27)11-3-1-2-4-12(11)23-16(25)28;/h1-4,13,21H,5-10H2,(H,22,26)(H,23,28);1H.
What are the key properties of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 435.83 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).