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

C13H12ClN5O — CID 169396266

IUPAC2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCCCl)cc1
InChIInChI=1S/C13H12ClN5O/c14-5-6-20-9-3-1-8(2-4-9)11-10(7-15)12(16)19-13(17)18-11/h1-4H,5-6H2,(H4,16,17,18,19)
InChIKeyZFYCCUZYRRZKET-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.80
Rot. Bonds4

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

2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396266) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396266
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCCCl)cc1
InChIInChI=1S/C13H12ClN5O/c14-5-6-20-9-3-1-8(2-4-9)11-10(7-15)12(16)19-13(17)18-11/h1-4H,5-6H2,(H4,16,17,18,19)
InChIKeyZFYCCUZYRRZKET-UHFFFAOYSA-N
XLogP1.80
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 169397778
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396639
2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile
CID 169397299

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169396266) is 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(OCCCl)cc1.
What is the InChIKey of 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is ZFYCCUZYRRZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c14-5-6-20-9-3-1-8(2-4-9)11-10(7-15)12(16)19-13(17)18-11/h1-4H,5-6H2,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 289.73 g/mol, XLogP of 1.80, 4 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-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).