2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile

C16H19N5O — CID 169396506

IUPAC2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1C
InChIInChI=1S/C16H19N5O/c1-3-4-7-22-13-6-5-11(8-10(13)2)14-12(9-17)15(18)21-16(19)20-14/h5-6,8H,3-4,7H2,1-2H3,(H4,18,19,20,21)
InChIKeyAHZOUROKUSKRFX-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.67
Rot. Bonds5

About 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396506) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID169396506
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1C
InChIInChI=1S/C16H19N5O/c1-3-4-7-22-13-6-5-11(8-10(13)2)14-12(9-17)15(18)21-16(19)20-14/h5-6,8H,3-4,7H2,1-2H3,(H4,18,19,20,21)
InChIKeyAHZOUROKUSKRFX-UHFFFAOYSA-N
XLogP2.67
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
CID 169398257
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556
2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169397618
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396618
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile (CID 169396506) is 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile is CCCCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1C.
What is the InChIKey of 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is AHZOUROKUSKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-3-4-7-22-13-6-5-11(8-10(13)2)14-12(9-17)15(18)21-16(19)20-14/h5-6,8H,3-4,7H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.67, 5 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-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).