5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile

C10H12ClN3O2 — CID 114585133

IUPAC5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCOc1c(Cl)ncn(CCCCC#N)c1=O
InChIInChI=1S/C10H12ClN3O2/c1-16-8-9(11)13-7-14(10(8)15)6-4-2-3-5-12/h7H,2-4,6H2,1H3
InChIKeyVNVNMPYUBKGXNK-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.60
Rot. Bonds5

About 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile

5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 114585133) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID114585133
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCOc1c(Cl)ncn(CCCCC#N)c1=O
InChIInChI=1S/C10H12ClN3O2/c1-16-8-9(11)13-7-14(10(8)15)6-4-2-3-5-12/h7H,2-4,6H2,1H3
InChIKeyVNVNMPYUBKGXNK-UHFFFAOYSA-N
XLogP1.60
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile (CID 114585133) is 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile is COc1c(Cl)ncn(CCCCC#N)c1=O.
What is the InChIKey of 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is VNVNMPYUBKGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-16-8-9(11)13-7-14(10(8)15)6-4-2-3-5-12/h7H,2-4,6H2,1H3.
What are the key properties of 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile?
5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 241.68 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 114585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).