5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

C18H17ClN4O5 — CID 162254132

IUPAC5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)oc2ccc(CN)cc21.O=C(O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C9H6N2O3.C9H10N2O2.ClH/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h1-4H,(H,13,14)(H,10,11,12);2-4H,5,10H2,1H3;1H
InChIKeyYEEFPWDMVKQXCJ-UHFFFAOYSA-N
MW404.81 g/mol
LogP1.63
Rot. Bonds2

About 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (PubChem CID 162254132) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
PubChem CID162254132
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)oc2ccc(CN)cc21.O=C(O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C9H6N2O3.C9H10N2O2.ClH/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h1-4H,(H,13,14)(H,10,11,12);2-4H,5,10H2,1H3;1H
InChIKeyYEEFPWDMVKQXCJ-UHFFFAOYSA-N
XLogP1.63
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (CID 162254132) is 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is Cl.Cn1c(=O)oc2ccc(CN)cc21.O=C(O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The InChIKey is YEEFPWDMVKQXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3.C9H10N2O2.ClH/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h1-4H,(H,13,14)(H,10,11,12);2-4H,5,10H2,1H3;1H.
What are the key properties of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride has a molecular weight of 404.81 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 162254132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).