[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate

C15H13N5O2 — CID 169397778

IUPAC[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C15H13N5O2/c16-7-11-12(19-15(18)20-13(11)17)8-3-5-10(6-4-8)22-14(21)9-1-2-9/h3-6,9H,1-2H2,(H4,17,18,19,20)
InChIKeyFEQXCQPENXQNEC-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.50
Rot. Bonds3

About [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate (PubChem CID 169397778) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
PubChem CID169397778
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C15H13N5O2/c16-7-11-12(19-15(18)20-13(11)17)8-3-5-10(6-4-8)22-14(21)9-1-2-9/h3-6,9H,1-2H2,(H4,17,18,19,20)
InChIKeyFEQXCQPENXQNEC-UHFFFAOYSA-N
XLogP1.50
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398736
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
CID 169398358
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate (CID 169397778) is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate is N#Cc1c(N)nc(N)nc1-c1ccc(OC(=O)C2CC2)cc1.
What is the InChIKey of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate?
The InChIKey is FEQXCQPENXQNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c16-7-11-12(19-15(18)20-13(11)17)8-3-5-10(6-4-8)22-14(21)9-1-2-9/h3-6,9H,1-2H2,(H4,17,18,19,20).
What are the key properties of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate?
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 169397778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).