7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one

C16H18N5O2+ — CID 135532004

IUPAC7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc2[nH]c[n+](Cc3ccccc3)c12
InChIInChI=1S/C16H17N5O2/c22-15-13-14(18-16(19-15)20-6-8-23-9-7-20)17-11-21(13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,22)/p+1
InChIKeyKSWZZZJEQWDPIO-UHFFFAOYSA-O
MW312.35 g/mol
LogP0.42
Rot. Bonds3

About 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one

7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one (PubChem CID 135532004) has the molecular formula C16H18N5O2+ and a molecular weight of 312.35 g/mol. Its IUPAC name is 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one.

Molecular Properties

Compound Name7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one
PubChem CID135532004
Molecular FormulaC16H18N5O2+
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc2[nH]c[n+](Cc3ccccc3)c12
InChIInChI=1S/C16H17N5O2/c22-15-13-14(18-16(19-15)20-6-8-23-9-7-20)17-11-21(13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,22)/p+1
InChIKeyKSWZZZJEQWDPIO-UHFFFAOYSA-O
XLogP0.42
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 136808511
2-morpholin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 12620074
2-(4-oxopiperidin-1-yl)-3H-quinazolin-4-one
CID 136668709
2-[[5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl]amino]acetamide
CID 136983811
N-[3-[benzyl(methyl)amino]propyl]-3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137294523
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137295643
2-morpholin-4-yl-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646520
6-[(3S)-3-benzylmorpholin-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137195965
N-methyl-3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)-N-phenylpropanamide
CID 135877201
2-morpholin-4-yl-6-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135719840
5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
CID 106478887
4-amino-5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 165482098

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one?
The IUPAC name of 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one (CID 135532004) is 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one.
What is the SMILES notation for 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one?
The canonical SMILES for 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one is O=c1[nH]c(N2CCOCC2)nc2[nH]c[n+](Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one?
The InChIKey is KSWZZZJEQWDPIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O2/c22-15-13-14(18-16(19-15)20-6-8-23-9-7-20)17-11-21(13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,22)/p+1.
What are the key properties of 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one?
7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one has a molecular weight of 312.35 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-morpholin-4-yl-1,9-dihydropurin-7-ium-6-one is sourced from PubChem (CID 135532004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).