[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate

C21H31N5O2 — CID 126746285

IUPAC[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate
SMILESC=C1C=C(C)N=C(NC(=O)NC2CCC(CC3CCC(OC#N)CC3)CC2)N1
InChIInChI=1S/C21H31N5O2/c1-14-11-15(2)24-20(23-14)26-21(27)25-18-7-3-16(4-8-18)12-17-5-9-19(10-6-17)28-13-22/h11,16-19H,1,3-10,12H2,2H3,(H3,23,24,25,26,27)
InChIKeyRMNOLUFVFWVDQV-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.67
Rot. Bonds4

About [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate

[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate (PubChem CID 126746285) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate.

Molecular Properties

Compound Name[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate
PubChem CID126746285
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate
SMILESC=C1C=C(C)N=C(NC(=O)NC2CCC(CC3CCC(OC#N)CC3)CC2)N1
InChIInChI=1S/C21H31N5O2/c1-14-11-15(2)24-20(23-14)26-21(27)25-18-7-3-16(4-8-18)12-17-5-9-19(10-6-17)28-13-22/h11,16-19H,1,3-10,12H2,2H3,(H3,23,24,25,26,27)
InChIKeyRMNOLUFVFWVDQV-UHFFFAOYSA-N
XLogP3.67
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate?
The IUPAC name of [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate (CID 126746285) is [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate.
What is the SMILES notation for [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate?
The canonical SMILES for [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate is C=C1C=C(C)N=C(NC(=O)NC2CCC(CC3CCC(OC#N)CC3)CC2)N1.
What is the InChIKey of [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate?
The InChIKey is RMNOLUFVFWVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14-11-15(2)24-20(23-14)26-21(27)25-18-7-3-16(4-8-18)12-17-5-9-19(10-6-17)28-13-22/h11,16-19H,1,3-10,12H2,2H3,(H3,23,24,25,26,27).
What are the key properties of [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate?
[4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate has a molecular weight of 385.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]cyclohexyl] cyanate is sourced from PubChem (CID 126746285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).