2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene

C26H25N5O — CID 174680248

IUPAC2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene
SMILESCC1CC=CC2=C1C(C)Cc1c2ccc2ccccc12.Nc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C20H20.C6H5N5O/c1-13-6-5-9-18-17-11-10-15-7-3-4-8-16(15)19(17)12-14(2)20(13)18;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h3-5,7-11,13-14H,6,12H2,1-2H3;1-2H,(H3,7,9,10,11,12)
InChIKeyIYDMQQCFUYLPBN-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.68
Rot. Bonds

About 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene

2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene (PubChem CID 174680248) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene
PubChem CID174680248
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene
SMILESCC1CC=CC2=C1C(C)Cc1c2ccc2ccccc12.Nc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C20H20.C6H5N5O/c1-13-6-5-9-18-17-11-10-15-7-3-4-8-16(15)19(17)12-14(2)20(13)18;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h3-5,7-11,13-14H,6,12H2,1-2H3;1-2H,(H3,7,9,10,11,12)
InChIKeyIYDMQQCFUYLPBN-UHFFFAOYSA-N
XLogP4.68
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene (CID 174680248) is 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene is CC1CC=CC2=C1C(C)Cc1c2ccc2ccccc12.Nc1nc2nccnc2c(=O)[nH]1.
What is the InChIKey of 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene?
The InChIKey is IYDMQQCFUYLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C6H5N5O/c1-13-6-5-9-18-17-11-10-15-7-3-4-8-16(15)19(17)12-14(2)20(13)18;7-6-10-4-3(5(12)11-6)8-1-2-9-4/h3-5,7-11,13-14H,6,12H2,1-2H3;1-2H,(H3,7,9,10,11,12).
What are the key properties of 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene?
2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene has a molecular weight of 423.52 g/mol, XLogP of 4.68, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174680248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).