4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile

C15H15ClN4O — CID 82168412

IUPAC4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile
SMILESCc1cc(OCCc2ncc(C#N)c(N)n2)cc(C)c1Cl
InChIInChI=1S/C15H15ClN4O/c1-9-5-12(6-10(2)14(9)16)21-4-3-13-19-8-11(7-17)15(18)20-13/h5-6,8H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyVPUILRVMTDHTFB-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.82
Rot. Bonds4

About 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile

4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile (PubChem CID 82168412) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile
PubChem CID82168412
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile
SMILESCc1cc(OCCc2ncc(C#N)c(N)n2)cc(C)c1Cl
InChIInChI=1S/C15H15ClN4O/c1-9-5-12(6-10(2)14(9)16)21-4-3-13-19-8-11(7-17)15(18)20-13/h5-6,8H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyVPUILRVMTDHTFB-UHFFFAOYSA-N
XLogP2.82
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile (CID 82168412) is 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile is Cc1cc(OCCc2ncc(C#N)c(N)n2)cc(C)c1Cl.
What is the InChIKey of 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile?
The InChIKey is VPUILRVMTDHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-9-5-12(6-10(2)14(9)16)21-4-3-13-19-8-11(7-17)15(18)20-13/h5-6,8H,3-4H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile?
4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile has a molecular weight of 302.77 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 82168412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).