2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one

C10H16FN5O — CID 137123523

IUPAC2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESC=C(F)N(CC(C)C)c1nc(N)[nH]c(=O)c1N
InChIInChI=1S/C10H16FN5O/c1-5(2)4-16(6(3)11)8-7(12)9(17)15-10(13)14-8/h5H,3-4,12H2,1-2H3,(H3,13,14,15,17)
InChIKeyJLNYQFVKLJNEHX-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.84
Rot. Bonds4

About 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one

2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 137123523) has the molecular formula C10H16FN5O and a molecular weight of 241.27 g/mol. Its IUPAC name is 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID137123523
Molecular FormulaC10H16FN5O
Molecular Weight241.27 g/mol
Exact Mass241.13
IUPAC Name2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESC=C(F)N(CC(C)C)c1nc(N)[nH]c(=O)c1N
InChIInChI=1S/C10H16FN5O/c1-5(2)4-16(6(3)11)8-7(12)9(17)15-10(13)14-8/h5H,3-4,12H2,1-2H3,(H3,13,14,15,17)
InChIKeyJLNYQFVKLJNEHX-UHFFFAOYSA-N
XLogP0.84
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one (CID 137123523) is 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one is C=C(F)N(CC(C)C)c1nc(N)[nH]c(=O)c1N.
What is the InChIKey of 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JLNYQFVKLJNEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN5O/c1-5(2)4-16(6(3)11)8-7(12)9(17)15-10(13)14-8/h5H,3-4,12H2,1-2H3,(H3,13,14,15,17).
What are the key properties of 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one?
2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 241.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-[1-fluoroethenyl(2-methylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137123523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).