4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

C10H13ClN4O — CID 114582618

IUPAC4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C10H13ClN4O/c1-10(2,5-12)3-4-15-6-14-8(11)7(13)9(15)16/h6H,3-4,13H2,1-2H3
InChIKeyHHOUBRZCRBDFAS-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.42
Rot. Bonds3

About 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 114582618) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID114582618
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C10H13ClN4O/c1-10(2,5-12)3-4-15-6-14-8(11)7(13)9(15)16/h6H,3-4,13H2,1-2H3
InChIKeyHHOUBRZCRBDFAS-UHFFFAOYSA-N
XLogP1.42
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 114582618) is 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is HHOUBRZCRBDFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-10(2,5-12)3-4-15-6-14-8(11)7(13)9(15)16/h6H,3-4,13H2,1-2H3.
What are the key properties of 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 240.69 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 114582618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).