3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile

C10H13N3O — CID 131014953

IUPAC3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cn1cnccc1=O
InChIInChI=1S/C10H13N3O/c1-8(2)9(5-11)6-13-7-12-4-3-10(13)14/h3-4,7-9H,6H2,1-2H3
InChIKeyVSPONPMWDPVBCW-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.04
Rot. Bonds3

About 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile

3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile (PubChem CID 131014953) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile
PubChem CID131014953
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cn1cnccc1=O
InChIInChI=1S/C10H13N3O/c1-8(2)9(5-11)6-13-7-12-4-3-10(13)14/h3-4,7-9H,6H2,1-2H3
InChIKeyVSPONPMWDPVBCW-UHFFFAOYSA-N
XLogP1.04
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Methylbutan-2-yl)pyrimidin-4-one
CID 58125101
3-(2-Methylpropyl)pyrimidin-4-one
CID 58125153
3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one
CID 89419767
1-(3-Methylbutyl)pyrimidin-4-one
CID 141690092
3-(6-Oxopyrimidin-1-yl)propanenitrile
CID 63768149
5-(6-Oxopyrimidin-1-yl)pentanenitrile
CID 63768499
2-Methyl-3-(6-oxopyrimidin-1-yl)propanenitrile
CID 63768673
4-(6-Oxopyrimidin-1-yl)butanenitrile
CID 63769524
3-[2-(Bromomethyl)-3-methylbutyl]pyrimidin-4-one
CID 65011984
2,2-Dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile
CID 65256322
2,2-Dimethyl-5-(6-oxopyrimidin-1-yl)pentanenitrile
CID 65257484
2-[1-[(6-Oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65494684

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile (CID 131014953) is 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile is CC(C)C(C#N)Cn1cnccc1=O.
What is the InChIKey of 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile?
The InChIKey is VSPONPMWDPVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8(2)9(5-11)6-13-7-12-4-3-10(13)14/h3-4,7-9H,6H2,1-2H3.
What are the key properties of 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile?
3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-oxopyrimidin-1-yl)methyl]butanenitrile is sourced from PubChem (CID 131014953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).