[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide

C16H18N4 — CID 39314872

IUPAC[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide
SMILESCCCCCc1ccc(-c2ccnc(NC#N)n2)cc1
InChIInChI=1S/C16H18N4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-18-16(20-15)19-12-17/h6-11H,2-5H2,1H3,(H,18,19,20)
InChIKeyHMHVFODXEOCOSY-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.77
Rot. Bonds6

About [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide

[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 39314872) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide
PubChem CID39314872
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide
SMILESCCCCCc1ccc(-c2ccnc(NC#N)n2)cc1
InChIInChI=1S/C16H18N4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-18-16(20-15)19-12-17/h6-11H,2-5H2,1H3,(H,18,19,20)
InChIKeyHMHVFODXEOCOSY-UHFFFAOYSA-N
XLogP3.77
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(4-heptylphenyl)pyridine
CID 18172851
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-butylanilino)pyrimidine-4-carbonitrile
CID 107543659
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,5-bis(4-octylphenyl)pyridine
CID 139839621
4-(4-ethylphenyl)pyrimidine-2-carbonitrile
CID 116900792
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
4-(4-butylphenyl)-1-methylimidazole
CID 82078465
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide (CID 39314872) is [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide is CCCCCc1ccc(-c2ccnc(NC#N)n2)cc1.
What is the InChIKey of [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is HMHVFODXEOCOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-18-16(20-15)19-12-17/h6-11H,2-5H2,1H3,(H,18,19,20).
What are the key properties of [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide?
[4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 266.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 39314872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).