potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride

C23H20ClKN6O5 — CID 160552006

IUPACpotassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride
SMILESCl.NCc1ccc2c(c1)NC(=O)CO2.O=C(Nc1c[nH]c2c(C(=O)[O-])ncnc12)c1ccccc1.[K+]
InChIInChI=1S/C14H10N4O3.C9H10N2O2.ClH.K/c19-13(8-4-2-1-3-5-8)18-9-6-15-11-10(9)16-7-17-12(11)14(20)21;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h1-7,15H,(H,18,19)(H,20,21);1-3H,4-5,10H2,(H,11,12);1H;/q;;;+1/p-1
InChIKeyLNBGDZWDOYNXFT-UHFFFAOYSA-M
MW535.00 g/mol
LogP-1.52
Rot. Bonds4

About potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride

potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride (PubChem CID 160552006) has the molecular formula C23H20ClKN6O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namepotassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride
PubChem CID160552006
Molecular FormulaC23H20ClKN6O5
Molecular Weight535.00 g/mol
Exact Mass534.08
IUPAC Namepotassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride
SMILESCl.NCc1ccc2c(c1)NC(=O)CO2.O=C(Nc1c[nH]c2c(C(=O)[O-])ncnc12)c1ccccc1.[K+]
InChIInChI=1S/C14H10N4O3.C9H10N2O2.ClH.K/c19-13(8-4-2-1-3-5-8)18-9-6-15-11-10(9)16-7-17-12(11)14(20)21;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h1-7,15H,(H,18,19)(H,20,21);1-3H,4-5,10H2,(H,11,12);1H;/q;;;+1/p-1
InChIKeyLNBGDZWDOYNXFT-UHFFFAOYSA-M
XLogP-1.52
TPSA175.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 159717112
trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate
CID 59461599
7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802588
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
CID 59802574
2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
CID 59802567
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
CID 160641053
7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802579

Frequently Asked Questions

What is the IUPAC name of potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride?
The IUPAC name of potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride (CID 160552006) is potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride.
What is the SMILES notation for potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride?
The canonical SMILES for potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride is Cl.NCc1ccc2c(c1)NC(=O)CO2.O=C(Nc1c[nH]c2c(C(=O)[O-])ncnc12)c1ccccc1.[K+].
What is the InChIKey of potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride?
The InChIKey is LNBGDZWDOYNXFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N4O3.C9H10N2O2.ClH.K/c19-13(8-4-2-1-3-5-8)18-9-6-15-11-10(9)16-7-17-12(11)14(20)21;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h1-7,15H,(H,18,19)(H,20,21);1-3H,4-5,10H2,(H,11,12);1H;/q;;;+1/p-1.
What are the key properties of potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride?
potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride has a molecular weight of 535.00 g/mol, XLogP of -1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 160552006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).