formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one

C21H23N5O4 — CID 159554200

IUPACformic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3cnc(C(=O)N4CCN(C)CC4)nc3)cc12.O=CO
InChIInChI=1S/C20H21N5O2.CH2O2/c1-13-4-3-5-15-16(13)10-17(23-19(15)26)14-11-21-18(22-12-14)20(27)25-8-6-24(2)7-9-25;2-1-3/h3-5,10-12H,6-9H2,1-2H3,(H,23,26);1H,(H,2,3)
InChIKeyMFUATXVGXUJGKB-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.38
Rot. Bonds2

About formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one

formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one (PubChem CID 159554200) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameformic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one
PubChem CID159554200
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameformic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3cnc(C(=O)N4CCN(C)CC4)nc3)cc12.O=CO
InChIInChI=1S/C20H21N5O2.CH2O2/c1-13-4-3-5-15-16(13)10-17(23-19(15)26)14-11-21-18(22-12-14)20(27)25-8-6-24(2)7-9-25;2-1-3/h3-5,10-12H,6-9H2,1-2H3,(H,23,26);1H,(H,2,3)
InChIKeyMFUATXVGXUJGKB-UHFFFAOYSA-N
XLogP1.38
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
CID 160650838
5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
1-methyl-2-(4-methylpiperazine-1-carbonyl)-4H-pyrrolo[3,2-c]isoquinolin-5-one
CID 90644176
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385
4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
CID 122626915
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
5-methyl-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 142730761
2-methyl-8-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-quinolin-4-one
CID 122565989
5-(4-methylpiperazine-1-carbonyl)-2-phenyl-1H-pyrimidin-6-one
CID 92648681
[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
CID 144805886
[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 164564186
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one
CID 134268718

Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one?
The IUPAC name of formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one (CID 159554200) is formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one?
The canonical SMILES for formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3cnc(C(=O)N4CCN(C)CC4)nc3)cc12.O=CO.
What is the InChIKey of formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one?
The InChIKey is MFUATXVGXUJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.CH2O2/c1-13-4-3-5-15-16(13)10-17(23-19(15)26)14-11-21-18(22-12-14)20(27)25-8-6-24(2)7-9-25;2-1-3/h3-5,10-12H,6-9H2,1-2H3,(H,23,26);1H,(H,2,3).
What are the key properties of formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one?
formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one has a molecular weight of 409.45 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 159554200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).