2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one

C9H14N4O — CID 135420445

IUPAC2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCc1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C9H14N4O/c1-5(2)3-4-6-7(10)12-9(11)13-8(6)14/h3H,4H2,1-2H3,(H5,10,11,12,13,14)
InChIKeyRLKDSQJYYFVBLY-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.44
Rot. Bonds2

About 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one

2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one (PubChem CID 135420445) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
PubChem CID135420445
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCc1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C9H14N4O/c1-5(2)3-4-6-7(10)12-9(11)13-8(6)14/h3H,4H2,1-2H3,(H5,10,11,12,13,14)
InChIKeyRLKDSQJYYFVBLY-UHFFFAOYSA-N
XLogP0.44
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one (CID 135420445) is 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one is CC(C)=CCc1c(N)nc(N)[nH]c1=O.
What is the InChIKey of 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
The InChIKey is RLKDSQJYYFVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-5(2)3-4-6-7(10)12-9(11)13-8(6)14/h3H,4H2,1-2H3,(H5,10,11,12,13,14).
What are the key properties of 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one?
2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one has a molecular weight of 194.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135420445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).