2,4-diamino-5H-pteridin-6-one

C6H6N6O — CID 1229679

IUPAC2,4-diamino-5H-pteridin-6-one
SMILESNc1nc(N)c2[nH]c(=O)cnc2n1
InChIInChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)
InChIKeyZRCOJWIMQCCRJH-UHFFFAOYSA-N
MW178.16 g/mol
LogP-1.12
Rot. Bonds

About 2,4-diamino-5H-pteridin-6-one

2,4-diamino-5H-pteridin-6-one (PubChem CID 1229679) has the molecular formula C6H6N6O and a molecular weight of 178.16 g/mol. Its IUPAC name is 2,4-diamino-5H-pteridin-6-one.

Molecular Properties

Compound Name2,4-diamino-5H-pteridin-6-one
PubChem CID1229679
Molecular FormulaC6H6N6O
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name2,4-diamino-5H-pteridin-6-one
SMILESNc1nc(N)c2[nH]c(=O)cnc2n1
InChIInChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)
InChIKeyZRCOJWIMQCCRJH-UHFFFAOYSA-N
XLogP-1.12
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5H-pteridin-6-one?
The IUPAC name of 2,4-diamino-5H-pteridin-6-one (CID 1229679) is 2,4-diamino-5H-pteridin-6-one.
What is the SMILES notation for 2,4-diamino-5H-pteridin-6-one?
The canonical SMILES for 2,4-diamino-5H-pteridin-6-one is Nc1nc(N)c2[nH]c(=O)cnc2n1.
What is the InChIKey of 2,4-diamino-5H-pteridin-6-one?
The InChIKey is ZRCOJWIMQCCRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12).
What are the key properties of 2,4-diamino-5H-pteridin-6-one?
2,4-diamino-5H-pteridin-6-one has a molecular weight of 178.16 g/mol, XLogP of -1.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5H-pteridin-6-one is sourced from PubChem (CID 1229679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).