2-hexoxypyrimidine-4-carbonitrile

C11H15N3O — CID 107545762

IUPAC2-hexoxypyrimidine-4-carbonitrile
SMILESCCCCCCOc1nccc(C#N)n1
InChIInChI=1S/C11H15N3O/c1-2-3-4-5-8-15-11-13-7-6-10(9-12)14-11/h6-7H,2-5,8H2,1H3
InChIKeyDWYUQOMHHVOVQB-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.31
Rot. Bonds6

About 2-hexoxypyrimidine-4-carbonitrile

2-hexoxypyrimidine-4-carbonitrile (PubChem CID 107545762) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-hexoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-hexoxypyrimidine-4-carbonitrile
PubChem CID107545762
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-hexoxypyrimidine-4-carbonitrile
SMILESCCCCCCOc1nccc(C#N)n1
InChIInChI=1S/C11H15N3O/c1-2-3-4-5-8-15-11-13-7-6-10(9-12)14-11/h6-7H,2-5,8H2,1H3
InChIKeyDWYUQOMHHVOVQB-UHFFFAOYSA-N
XLogP2.31
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxypyrimidine-4-carbonitrile
CID 107545589
2-[2-(methylamino)ethoxy]pyrimidine-4-carbonitrile
CID 107553088
2-[2-(propan-2-ylamino)ethoxy]pyrimidine-4-carbonitrile
CID 107553105
6-methyl-2-pentoxypyrimidine-4-carbonitrile
CID 107545813
6-pentoxypyridine-2-carbonitrile
CID 64594194
2-prop-2-enoxypyrimidine-4-carbonitrile
CID 107545771
2-butan-2-yloxypyrimidine-4-carbonitrile
CID 107545828
2-(cyclopropylmethoxy)pyrimidine-4-carbonitrile
CID 107545734
2-butoxy-6-methylpyrimidine-4-carbonitrile
CID 107545811
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
4-decoxybenzonitrile
CID 19021371
4-(pentoxymethyl)pyridine-2-carbonitrile
CID 63884240

Frequently Asked Questions

What is the IUPAC name of 2-hexoxypyrimidine-4-carbonitrile?
The IUPAC name of 2-hexoxypyrimidine-4-carbonitrile (CID 107545762) is 2-hexoxypyrimidine-4-carbonitrile.
What is the SMILES notation for 2-hexoxypyrimidine-4-carbonitrile?
The canonical SMILES for 2-hexoxypyrimidine-4-carbonitrile is CCCCCCOc1nccc(C#N)n1.
What is the InChIKey of 2-hexoxypyrimidine-4-carbonitrile?
The InChIKey is DWYUQOMHHVOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-2-3-4-5-8-15-11-13-7-6-10(9-12)14-11/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-hexoxypyrimidine-4-carbonitrile?
2-hexoxypyrimidine-4-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 107545762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).