6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride

C17H19ClN6O5 — CID 161203534

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2[nH]ncc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H10N2O2.C8H8N4O3.ClH/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;1-2-15-8(14)6-10-5-4(3-9-12-5)7(13)11-6;/h1-3H,4-5,10H2,(H,11,12);3H,2H2,1H3,(H2,9,10,11,12,13);1H
InChIKeyPWBZJENRBLRLKH-UHFFFAOYSA-N
MW422.83 g/mol
LogP0.72
Rot. Bonds3

About 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride (PubChem CID 161203534) has the molecular formula C17H19ClN6O5 and a molecular weight of 422.83 g/mol. Its IUPAC name is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
PubChem CID161203534
Molecular FormulaC17H19ClN6O5
Molecular Weight422.83 g/mol
Exact Mass422.11
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2[nH]ncc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H10N2O2.C8H8N4O3.ClH/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;1-2-15-8(14)6-10-5-4(3-9-12-5)7(13)11-6;/h1-3H,4-5,10H2,(H,11,12);3H,2H2,1H3,(H2,9,10,11,12,13);1H
InChIKeyPWBZJENRBLRLKH-UHFFFAOYSA-N
XLogP0.72
TPSA165.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
CID 158262631
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 159552735
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;3-ethoxycarbonyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158153189
7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
CID 159725351
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
CID 157264408

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride?
The IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride (CID 161203534) is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride is CCOC(=O)c1nc2[nH]ncc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride?
The InChIKey is PWBZJENRBLRLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.C8H8N4O3.ClH/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;1-2-15-8(14)6-10-5-4(3-9-12-5)7(13)11-6;/h1-3H,4-5,10H2,(H,11,12);3H,2H2,1H3,(H2,9,10,11,12,13);1H.
What are the key properties of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride?
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride has a molecular weight of 422.83 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride is sourced from PubChem (CID 161203534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).