1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one

C10H18N4O3 — CID 70141335

IUPAC1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
SMILESCC1=C(N)N(N)C(=O)N([C@H]2CC[C@@H](CO)O2)C1
InChIInChI=1S/C10H18N4O3/c1-6-4-13(10(16)14(12)9(6)11)8-3-2-7(5-15)17-8/h7-8,15H,2-5,11-12H2,1H3/t7-,8+/m0/s1
InChIKeyBTPGMWQOIGDSOE-JGVFFNPUSA-N
MW242.28 g/mol
LogP-0.71
Rot. Bonds2

About 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one

1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one (PubChem CID 70141335) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
PubChem CID70141335
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Name1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one
SMILESCC1=C(N)N(N)C(=O)N([C@H]2CC[C@@H](CO)O2)C1
InChIInChI=1S/C10H18N4O3/c1-6-4-13(10(16)14(12)9(6)11)8-3-2-7(5-15)17-8/h7-8,15H,2-5,11-12H2,1H3/t7-,8+/m0/s1
InChIKeyBTPGMWQOIGDSOE-JGVFFNPUSA-N
XLogP-0.71
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one
CID 22857969
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367080
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 68667729
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
4-(dimethylamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 169201542
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
2-amino-8-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 14861990
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254

Frequently Asked Questions

What is the IUPAC name of 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The IUPAC name of 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one (CID 70141335) is 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one.
What is the SMILES notation for 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The canonical SMILES for 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one is CC1=C(N)N(N)C(=O)N([C@H]2CC[C@@H](CO)O2)C1.
What is the InChIKey of 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
The InChIKey is BTPGMWQOIGDSOE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-6-4-13(10(16)14(12)9(6)11)8-3-2-7(5-15)17-8/h7-8,15H,2-5,11-12H2,1H3/t7-,8+/m0/s1.
What are the key properties of 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one?
1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one has a molecular weight of 242.28 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diamino-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4H-pyrimidin-2-one is sourced from PubChem (CID 70141335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).