3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C20H29N5O3 — CID 78332429

IUPAC3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C20H29N5O3/c1-13-5-7-15(8-6-13)24-11-14(2)12-25-16-17(21-19(24)25)22(3)20(28)23(18(16)27)9-4-10-26/h5-8,14,16-17,19,21,26H,4,9-12H2,1-3H3
InChIKeyCWSZOYLNYHDEQI-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.61
Rot. Bonds4

About 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78332429) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78332429
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C20H29N5O3/c1-13-5-7-15(8-6-13)24-11-14(2)12-25-16-17(21-19(24)25)22(3)20(28)23(18(16)27)9-4-10-26/h5-8,14,16-17,19,21,26H,4,9-12H2,1-3H3
InChIKeyCWSZOYLNYHDEQI-UHFFFAOYSA-N
XLogP0.61
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78332429) is 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)cc1.
What is the InChIKey of 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is CWSZOYLNYHDEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-5-7-15(8-6-13)24-11-14(2)12-25-16-17(21-19(24)25)22(3)20(28)23(18(16)27)9-4-10-26/h5-8,14,16-17,19,21,26H,4,9-12H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78332429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).