8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C16H15BrN4O3 — CID 135867943

IUPAC8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIInChI=1S/C16H15BrN4O3/c1-20-4-6-21(7-5-20)16(23)14-18-12-10-8-9(17)2-3-11(10)24-13(12)15(22)19-14/h2-3,8H,4-7H2,1H3,(H,18,19,22)
InChIKeyAIANVYITFAVTKW-UHFFFAOYSA-N
MW391.23 g/mol
LogP1.82
Rot. Bonds1

About 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867943) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867943
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIInChI=1S/C16H15BrN4O3/c1-20-4-6-21(7-5-20)16(23)14-18-12-10-8-9(17)2-3-11(10)24-13(12)15(22)19-14/h2-3,8H,4-7H2,1H3,(H,18,19,22)
InChIKeyAIANVYITFAVTKW-UHFFFAOYSA-N
XLogP1.82
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
8-bromo-2-propan-2-yl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831013
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984
2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
CID 142704358
8-bromo-2-(2-hydroxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867999
8-bromo-2-(2-iodophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867908
8-bromo-2-(4-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867950
2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867924
8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 141244100
8-bromo-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831080
(4,6-difluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 11778395

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867943) is 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CN1CCN(C(=O)c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1.
What is the InChIKey of 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is AIANVYITFAVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-20-4-6-21(7-5-20)16(23)14-18-12-10-8-9(17)2-3-11(10)24-13(12)15(22)19-14/h2-3,8H,4-7H2,1H3,(H,18,19,22).
What are the key properties of 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 391.23 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).