6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile

C20H25ClN6 — CID 176993520

IUPAC6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile
SMILESCC(C)c1nc(Cl)cc(C#N)n1.CCCCc1cc(C#N)nc(C(C)C)n1
InChIInChI=1S/C12H17N3.C8H8ClN3/c1-4-5-6-10-7-11(8-13)15-12(14-10)9(2)3;1-5(2)8-11-6(4-10)3-7(9)12-8/h7,9H,4-6H2,1-3H3;3,5H,1-2H3
InChIKeyIEDHIWKBQOAJFL-UHFFFAOYSA-N
MW384.92 g/mol
LogP4.94
Rot. Bonds5

About 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile

6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile (PubChem CID 176993520) has the molecular formula C20H25ClN6 and a molecular weight of 384.92 g/mol. Its IUPAC name is 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile
PubChem CID176993520
Molecular FormulaC20H25ClN6
Molecular Weight384.92 g/mol
Exact Mass384.18
IUPAC Name6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile
SMILESCC(C)c1nc(Cl)cc(C#N)n1.CCCCc1cc(C#N)nc(C(C)C)n1
InChIInChI=1S/C12H17N3.C8H8ClN3/c1-4-5-6-10-7-11(8-13)15-12(14-10)9(2)3;1-5(2)8-11-6(4-10)3-7(9)12-8/h7,9H,4-6H2,1-3H3;3,5H,1-2H3
InChIKeyIEDHIWKBQOAJFL-UHFFFAOYSA-N
XLogP4.94
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.92
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile?
The IUPAC name of 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile (CID 176993520) is 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile is CC(C)c1nc(Cl)cc(C#N)n1.CCCCc1cc(C#N)nc(C(C)C)n1.
What is the InChIKey of 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile?
The InChIKey is IEDHIWKBQOAJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3.C8H8ClN3/c1-4-5-6-10-7-11(8-13)15-12(14-10)9(2)3;1-5(2)8-11-6(4-10)3-7(9)12-8/h7,9H,4-6H2,1-3H3;3,5H,1-2H3.
What are the key properties of 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile?
6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile has a molecular weight of 384.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile is sourced from PubChem (CID 176993520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).