cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane

C18H29N5O2 — CID 143197062

IUPACcyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
SMILESCC.CC(C)CN(NC(=O)OCC1CCCC1)c1ccnc(C#N)n1
InChIInChI=1S/C16H23N5O2.C2H6/c1-12(2)10-21(15-7-8-18-14(9-17)19-15)20-16(22)23-11-13-5-3-4-6-13;1-2/h7-8,12-13H,3-6,10-11H2,1-2H3,(H,20,22);1-2H3
InChIKeyBDDSZBKVXGMGMY-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.67
Rot. Bonds6

About cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane

cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane (PubChem CID 143197062) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane.

Molecular Properties

Compound Namecyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
PubChem CID143197062
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Namecyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
SMILESCC.CC(C)CN(NC(=O)OCC1CCCC1)c1ccnc(C#N)n1
InChIInChI=1S/C16H23N5O2.C2H6/c1-12(2)10-21(15-7-8-18-14(9-17)19-15)20-16(22)23-11-13-5-3-4-6-13;1-2/h7-8,12-13H,3-6,10-11H2,1-2H3,(H,20,22);1-2H3
InChIKeyBDDSZBKVXGMGMY-UHFFFAOYSA-N
XLogP3.67
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane?
The IUPAC name of cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane (CID 143197062) is cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane.
What is the SMILES notation for cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane?
The canonical SMILES for cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane is CC.CC(C)CN(NC(=O)OCC1CCCC1)c1ccnc(C#N)n1.
What is the InChIKey of cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane?
The InChIKey is BDDSZBKVXGMGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.C2H6/c1-12(2)10-21(15-7-8-18-14(9-17)19-15)20-16(22)23-11-13-5-3-4-6-13;1-2/h7-8,12-13H,3-6,10-11H2,1-2H3,(H,20,22);1-2H3.
What are the key properties of cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane?
cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane has a molecular weight of 347.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane is sourced from PubChem (CID 143197062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).