5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one

C9H16N4O3 — CID 136852191

IUPAC5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCC(CNc1nc[nH]c(=O)c1N)OC
InChIInChI=1S/C9H16N4O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyAFFCYABDNGXBKG-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.57
Rot. Bonds6

About 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one

5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136852191) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136852191
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCC(CNc1nc[nH]c(=O)c1N)OC
InChIInChI=1S/C9H16N4O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyAFFCYABDNGXBKG-UHFFFAOYSA-N
XLogP-0.57
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one (CID 136852191) is 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one is COCC(CNc1nc[nH]c(=O)c1N)OC.
What is the InChIKey of 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is AFFCYABDNGXBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 228.25 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).