2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one

C7H11N5O — CID 67526488

IUPAC2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one
SMILESCNC1N=C2NC=CNC2C(=O)N1
InChIInChI=1S/C7H11N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4,7-9H,1H3,(H,10,11)(H,12,13)
InChIKeyCDTZVFXCEBLIMK-UHFFFAOYSA-N
MW181.20 g/mol
LogP-1.95
Rot. Bonds1

About 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one

2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one (PubChem CID 67526488) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one.

Molecular Properties

Compound Name2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one
PubChem CID67526488
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one
SMILESCNC1N=C2NC=CNC2C(=O)N1
InChIInChI=1S/C7H11N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4,7-9H,1H3,(H,10,11)(H,12,13)
InChIKeyCDTZVFXCEBLIMK-UHFFFAOYSA-N
XLogP-1.95
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The IUPAC name of 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one (CID 67526488) is 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one.
What is the SMILES notation for 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The canonical SMILES for 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one is CNC1N=C2NC=CNC2C(=O)N1.
What is the InChIKey of 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The InChIKey is CDTZVFXCEBLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-4,7-9H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one has a molecular weight of 181.20 g/mol, XLogP of -1.95, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3,4a,5,8-tetrahydro-2H-pteridin-4-one is sourced from PubChem (CID 67526488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).