2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile

C17H22N6 — CID 169396683

IUPAC2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCCCCN(C)Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C17H22N6/c1-3-4-9-23(2)11-12-5-7-13(8-6-12)15-14(10-18)16(19)22-17(20)21-15/h5-8H,3-4,9,11H2,1-2H3,(H4,19,20,21,22)
InChIKeyBXDPIWYOQLSDHW-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.41
Rot. Bonds6

About 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396683) has the molecular formula C17H22N6 and a molecular weight of 310.41 g/mol. Its IUPAC name is 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396683
Molecular FormulaC17H22N6
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Name2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCCCCN(C)Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C17H22N6/c1-3-4-9-23(2)11-12-5-7-13(8-6-12)15-14(10-18)16(19)22-17(20)21-15/h5-8H,3-4,9,11H2,1-2H3,(H4,19,20,21,22)
InChIKeyBXDPIWYOQLSDHW-UHFFFAOYSA-N
XLogP2.41
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398736
2,4-diamino-6-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396407
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
CID 169398358
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396639
2,4-diamino-6-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396460
2,4-diamino-6-(2-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396552
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile (CID 169396683) is 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile is CCCCN(C)Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is BXDPIWYOQLSDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-3-4-9-23(2)11-12-5-7-13(8-6-12)15-14(10-18)16(19)22-17(20)21-15/h5-8H,3-4,9,11H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 310.41 g/mol, XLogP of 2.41, 6 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-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).