1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C22H29N6O3+ — CID 167999294

IUPAC1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1
InChIInChI=1S/C22H29N6O3/c1-16-5-3-6-17(15-16)26-7-4-8-27-18-19(23-21(26)27)24(2)22(30)28(20(18)29)10-9-25-11-13-31-14-12-25/h3,5-6,15,18H,4,7-14H2,1-2H3/q+1
InChIKeyLKHFGOQIXGHLRU-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.58
Rot. Bonds4

About 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 167999294) has the molecular formula C22H29N6O3+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID167999294
Molecular FormulaC22H29N6O3+
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1
InChIInChI=1S/C22H29N6O3/c1-16-5-3-6-17(15-16)26-7-4-8-27-18-19(23-21(26)27)24(2)22(30)28(20(18)29)10-9-25-11-13-31-14-12-25/h3,5-6,15,18H,4,7-14H2,1-2H3/q+1
InChIKeyLKHFGOQIXGHLRU-UHFFFAOYSA-N
XLogP0.58
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74563226
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167997943
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74776451
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999061
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 167999294) is 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is Cc1cccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1.
What is the InChIKey of 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is LKHFGOQIXGHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O3/c1-16-5-3-6-17(15-16)26-7-4-8-27-18-19(23-21(26)27)24(2)22(30)28(20(18)29)10-9-25-11-13-31-14-12-25/h3,5-6,15,18H,4,7-14H2,1-2H3/q+1.
What are the key properties of 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 167999294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).