5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile

C11H13N3O3 — CID 143888918

IUPAC5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile
SMILESCc1ccn(C2OC(CO)CC2C#N)c(=O)n1
InChIInChI=1S/C11H13N3O3/c1-7-2-3-14(11(16)13-7)10-8(5-12)4-9(6-15)17-10/h2-3,8-10,15H,4,6H2,1H3
InChIKeyMJPUXRFQCBJVRB-UHFFFAOYSA-N
MW235.24 g/mol
LogP-0.03
Rot. Bonds2

About 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile

5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile (PubChem CID 143888918) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile
PubChem CID143888918
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile
SMILESCc1ccn(C2OC(CO)CC2C#N)c(=O)n1
InChIInChI=1S/C11H13N3O3/c1-7-2-3-14(11(16)13-7)10-8(5-12)4-9(6-15)17-10/h2-3,8-10,15H,4,6H2,1H3
InChIKeyMJPUXRFQCBJVRB-UHFFFAOYSA-N
XLogP-0.03
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 143888898
1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 123150382
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-fluoro-1-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57270689
1-[(3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 142053306
4-amino-1-[(2S,3S,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 10588718
4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 145393133
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 174085318
N-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 10469892
1-[(2S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 59875116
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile (CID 143888918) is 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile is Cc1ccn(C2OC(CO)CC2C#N)c(=O)n1.
What is the InChIKey of 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile?
The InChIKey is MJPUXRFQCBJVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-2-3-14(11(16)13-7)10-8(5-12)4-9(6-15)17-10/h2-3,8-10,15H,4,6H2,1H3.
What are the key properties of 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile?
5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile has a molecular weight of 235.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-(4-methyl-2-oxopyrimidin-1-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 143888918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).