9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C21H31N5O5 — CID 73328599

IUPAC9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C21H31N5O5/c1-13-11-25(15-10-14(30-3)6-7-16(15)31-4)20-22-18-17(26(20)12-13)19(28)24(8-5-9-27)21(29)23(18)2/h6-7,10,13,17-18,20,22,27H,5,8-9,11-12H2,1-4H3
InChIKeyVCZACYCJJYQEOQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.32
Rot. Bonds6

About 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 73328599) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID73328599
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Name9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C21H31N5O5/c1-13-11-25(15-10-14(30-3)6-7-16(15)31-4)20-22-18-17(26(20)12-13)19(28)24(8-5-9-27)21(29)23(18)2/h6-7,10,13,17-18,20,22,27H,5,8-9,11-12H2,1-4H3
InChIKeyVCZACYCJJYQEOQ-UHFFFAOYSA-N
XLogP0.32
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-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 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 73328599) is 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(OC)c(N2CC(C)CN3C4C(=O)N(CCCO)C(=O)N(C)C4NC23)c1.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VCZACYCJJYQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-13-11-25(15-10-14(30-3)6-7-16(15)31-4)20-22-18-17(26(20)12-13)19(28)24(8-5-9-27)21(29)23(18)2/h6-7,10,13,17-18,20,22,27H,5,8-9,11-12H2,1-4H3.
What are the key properties of 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 433.51 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 73328599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).