2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride

C17H19ClN4O — CID 19787131

IUPAC2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride
SMILESCc1c2n(c3ccccc13)C(=O)N(C(C)c1cnc[nH]1)CC2.Cl
InChIInChI=1S/C17H18N4O.ClH/c1-11-13-5-3-4-6-16(13)21-15(11)7-8-20(17(21)22)12(2)14-9-18-10-19-14;/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,19);1H
InChIKeyJYLYZNQIKOVRBZ-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.68
Rot. Bonds2

About 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride

2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride (PubChem CID 19787131) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride
PubChem CID19787131
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride
SMILESCc1c2n(c3ccccc13)C(=O)N(C(C)c1cnc[nH]1)CC2.Cl
InChIInChI=1S/C17H18N4O.ClH/c1-11-13-5-3-4-6-16(13)21-15(11)7-8-20(17(21)22)12(2)14-9-18-10-19-14;/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,19);1H
InChIKeyJYLYZNQIKOVRBZ-UHFFFAOYSA-N
XLogP3.68
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-imidazol-5-ylmethyl)-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one
CID 10446387
10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one
CID 54016559
3,5-dimethyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride
CID 19787125
7-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 15051935
10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-7-propyl-8,9-dihydropyrido[1,2-a]indol-6-one;hydrochloride
CID 19097320
10-methyl-7-[(2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 70068921
7-[hydroxy-(1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 10347142
1-[1-(1H-imidazol-5-yl)ethyl]-2-phenyl-2H-quinoline;dihydrochloride
CID 67559252
ethane;5-(1-phenylethyl)-1H-imidazole
CID 123176556
(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 10392836
7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 15051923
1-[1-(1H-imidazol-5-yl)ethyl]isoquinoline
CID 59751466

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride?
The IUPAC name of 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride (CID 19787131) is 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride.
What is the SMILES notation for 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride?
The canonical SMILES for 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride is Cc1c2n(c3ccccc13)C(=O)N(C(C)c1cnc[nH]1)CC2.Cl.
What is the InChIKey of 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride?
The InChIKey is JYLYZNQIKOVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.ClH/c1-11-13-5-3-4-6-16(13)21-15(11)7-8-20(17(21)22)12(2)14-9-18-10-19-14;/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride?
2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride has a molecular weight of 330.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-yl)ethyl]-5-methyl-3,4-dihydropyrimido[1,6-a]indol-1-one;hydrochloride is sourced from PubChem (CID 19787131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).