2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile

C21H21N5O — CID 169398347

IUPAC2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1
InChIInChI=1S/C21H21N5O/c1-21(2,3)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)18-17(12-22)19(23)26-20(24)25-18/h4-11H,1-3H3,(H4,23,24,25,26)
InChIKeyIKCAITIRWDZXRA-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.27
Rot. Bonds3

About 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398347) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398347
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1
InChIInChI=1S/C21H21N5O/c1-21(2,3)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)18-17(12-22)19(23)26-20(24)25-18/h4-11H,1-3H3,(H4,23,24,25,26)
InChIKeyIKCAITIRWDZXRA-UHFFFAOYSA-N
XLogP4.27
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile (CID 169398347) is 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile is CC(C)(C)c1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1.
What is the InChIKey of 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is IKCAITIRWDZXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-21(2,3)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)18-17(12-22)19(23)26-20(24)25-18/h4-11H,1-3H3,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).