8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride

C22H23ClF3N5O2 — CID 146308958

IUPAC8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCc1cc(CCN2CCN(C)C(=O)C2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl
InChIInChI=1S/C22H22F3N5O2.ClH/c1-13-9-14(4-6-30-8-7-29(2)18(31)12-30)10-16-19(13)27-20(28-21(16)32)17-11-15(3-5-26-17)22(23,24)25;/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,27,28,32);1H
InChIKeyGTZKBGCBCGYUKU-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.05
Rot. Bonds4

About 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride

8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 146308958) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID146308958
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCc1cc(CCN2CCN(C)C(=O)C2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl
InChIInChI=1S/C22H22F3N5O2.ClH/c1-13-9-14(4-6-30-8-7-29(2)18(31)12-30)10-16-19(13)27-20(28-21(16)32)17-11-15(3-5-26-17)22(23,24)25;/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,27,28,32);1H
InChIKeyGTZKBGCBCGYUKU-UHFFFAOYSA-N
XLogP3.05
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-6-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one
CID 146308981
8-methyl-6-(2-morpholin-4-ylethyl)-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one
CID 146308965
8-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308952
8-methyl-6-(morpholin-4-ylmethyl)-2-pyrrolo[1,2-c]pyrimidin-3-yl-3H-quinazolin-4-one
CID 146308846
6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide
CID 175112061
8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137108978
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-yl-3H-quinazolin-4-one
CID 146308790
4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]propyl]morpholine
CID 170870105
2-(4-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine
CID 164673721
7-[(3-fluoro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865688
7-[(3-chloro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865469
2-[4-(2-hydroxypropan-2-yl)phenyl]-6,8-dimethyl-3H-quinazolin-4-one
CID 137047904

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (CID 146308958) is 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is Cc1cc(CCN2CCN(C)C(=O)C2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl.
What is the InChIKey of 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is GTZKBGCBCGYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.ClH/c1-13-9-14(4-6-30-8-7-29(2)18(31)12-30)10-16-19(13)27-20(28-21(16)32)17-11-15(3-5-26-17)22(23,24)25;/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,27,28,32);1H.
What are the key properties of 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 481.91 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 146308958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).