7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C20H25ClN6O3 — CID 73280356

IUPAC7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)CN1N=C(C)C(C)N2C3C(=O)N(Cc4ccccc4Cl)C(=O)N(C)C3NC12
InChIInChI=1S/C20H25ClN6O3/c1-11(28)9-26-19-22-17-16(27(19)13(3)12(2)23-26)18(29)25(20(30)24(17)4)10-14-7-5-6-8-15(14)21/h5-8,13,16-17,19,22H,9-10H2,1-4H3
InChIKeyMFWGNWIGHNIXIB-UHFFFAOYSA-N
MW432.91 g/mol
LogP1.29
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73280356) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73280356
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)CN1N=C(C)C(C)N2C3C(=O)N(Cc4ccccc4Cl)C(=O)N(C)C3NC12
InChIInChI=1S/C20H25ClN6O3/c1-11(28)9-26-19-22-17-16(27(19)13(3)12(2)23-26)18(29)25(20(30)24(17)4)10-14-7-5-6-8-15(14)21/h5-8,13,16-17,19,22H,9-10H2,1-4H3
InChIKeyMFWGNWIGHNIXIB-UHFFFAOYSA-N
XLogP1.29
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73280356) is 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(=O)CN1N=C(C)C(C)N2C3C(=O)N(Cc4ccccc4Cl)C(=O)N(C)C3NC12.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is MFWGNWIGHNIXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-11(28)9-26-19-22-17-16(27(19)13(3)12(2)23-26)18(29)25(20(30)24(17)4)10-14-7-5-6-8-15(14)21/h5-8,13,16-17,19,22H,9-10H2,1-4H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 432.91 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73280356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).