[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide

C17H21N5 — CID 87630898

IUPAC[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide
SMILESN#CNC1=NCC(c2ccc(N)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C17H21N5/c18-11-22-17-20-9-14(10-21-17)13-6-7-16(19)15(8-13)12-4-2-1-3-5-12/h4,6-8,14H,1-3,5,9-10,19H2,(H2,20,21,22)
InChIKeyWZGNYODCISWEFO-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.34
Rot. Bonds2

About [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide

[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide (PubChem CID 87630898) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide
PubChem CID87630898
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide
SMILESN#CNC1=NCC(c2ccc(N)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C17H21N5/c18-11-22-17-20-9-14(10-21-17)13-6-7-16(19)15(8-13)12-4-2-1-3-5-12/h4,6-8,14H,1-3,5,9-10,19H2,(H2,20,21,22)
InChIKeyWZGNYODCISWEFO-UHFFFAOYSA-N
XLogP2.34
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide?
The IUPAC name of [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide (CID 87630898) is [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide?
The canonical SMILES for [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide is N#CNC1=NCC(c2ccc(N)c(C3=CCCCC3)c2)CN1.
What is the InChIKey of [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide?
The InChIKey is WZGNYODCISWEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-11-22-17-20-9-14(10-21-17)13-6-7-16(19)15(8-13)12-4-2-1-3-5-12/h4,6-8,14H,1-3,5,9-10,19H2,(H2,20,21,22).
What are the key properties of [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide?
[5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide has a molecular weight of 295.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]cyanamide is sourced from PubChem (CID 87630898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).