4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one

C12H19N3O2 — CID 142510049

IUPAC4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one
SMILESC=C[C@H](OCCCCC)n1ccc(N)nc1=O
InChIInChI=1S/C12H19N3O2/c1-3-5-6-9-17-11(4-2)15-8-7-10(13)14-12(15)16/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,13,14,16)/t11-/m0/s1
InChIKeyZIKMFPQJVFFYSC-NSHDSACASA-N
MW237.30 g/mol
LogP1.72
Rot. Bonds7

About 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one

4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one (PubChem CID 142510049) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one
PubChem CID142510049
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one
SMILESC=C[C@H](OCCCCC)n1ccc(N)nc1=O
InChIInChI=1S/C12H19N3O2/c1-3-5-6-9-17-11(4-2)15-8-7-10(13)14-12(15)16/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,13,14,16)/t11-/m0/s1
InChIKeyZIKMFPQJVFFYSC-NSHDSACASA-N
XLogP1.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-tridecan-6-ylpyrimidin-2-one
CID 135183581
4-amino-1-(1-aminoprop-2-enyl)pyrimidin-2-one
CID 69107889
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
4-amino-1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxyethyl]pyrimidin-2-one
CID 71218250
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904
(4-amino-2-oxopyrimidin-1-yl)-butyl-dimethylazanium
CID 123671048
4-amino-1-[(2R,5R)-4-pentoxy-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69432831
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
CID 71212015
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
4-amino-1-[(Z,1R,5R)-5-hydroxy-1-methoxyhex-3-enyl]pyrimidin-2-one
CID 71171636
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one (CID 142510049) is 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one is C=C[C@H](OCCCCC)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one?
The InChIKey is ZIKMFPQJVFFYSC-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-5-6-9-17-11(4-2)15-8-7-10(13)14-12(15)16/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,13,14,16)/t11-/m0/s1.
What are the key properties of 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one?
4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S)-1-pentoxyprop-2-enyl]pyrimidin-2-one is sourced from PubChem (CID 142510049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).