2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one

C11H13N5O2 — CID 70633541

IUPAC2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one
SMILESCOc1c(Nc2nccc(=O)[nH]2)ccc(N)c1N
InChIInChI=1S/C11H13N5O2/c1-18-10-7(3-2-6(12)9(10)13)15-11-14-5-4-8(17)16-11/h2-5H,12-13H2,1H3,(H2,14,15,16,17)
InChIKeyKJUKHWRQNXBPQY-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.69
Rot. Bonds3

About 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one

2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one (PubChem CID 70633541) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one
PubChem CID70633541
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one
SMILESCOc1c(Nc2nccc(=O)[nH]2)ccc(N)c1N
InChIInChI=1S/C11H13N5O2/c1-18-10-7(3-2-6(12)9(10)13)15-11-14-5-4-8(17)16-11/h2-5H,12-13H2,1H3,(H2,14,15,16,17)
InChIKeyKJUKHWRQNXBPQY-UHFFFAOYSA-N
XLogP0.69
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one (CID 70633541) is 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one is COc1c(Nc2nccc(=O)[nH]2)ccc(N)c1N.
What is the InChIKey of 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one?
The InChIKey is KJUKHWRQNXBPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-18-10-7(3-2-6(12)9(10)13)15-11-14-5-4-8(17)16-11/h2-5H,12-13H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one?
2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one has a molecular weight of 247.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diamino-2-methoxyanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 70633541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).