tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C13H20ClFN4O2 — CID 46915384

IUPACtert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(15)6-16-11(14)17-10/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyHMPGPWOVERXJMA-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 46915384) has the molecular formula C13H20ClFN4O2 and a molecular weight of 318.78 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID46915384
Molecular FormulaC13H20ClFN4O2
Molecular Weight318.78 g/mol
Exact Mass318.13
IUPAC Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(15)6-16-11(14)17-10/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyHMPGPWOVERXJMA-UHFFFAOYSA-N
XLogP3.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11601737
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915064
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclobutylmethyl)amino]carbamate
CID 46915378
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915670
Tert-butyl 2-(5-bromo-2-cyanopyrimidin-4-yl)-2-isobutylhydrazine-1-carboxylate
CID 46915671
tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915672
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
tert-butyl N-[(4-chloro-5-cyanopyrimidin-2-yl)-(2-methylpropyl)amino]carbamate
CID 46914908
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclopropylmethyl)amino]carbamate
CID 46915377
tert-butyl N-[(2-chloro-5-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46914907
tert-butyl N-(4-amino-5-fluoropyrimidin-2-yl)oxy-N-methylcarbamate
CID 57818553
tert-butyl N-(4-amino-5-fluoropyrimidin-2-yl)oxycarbamate
CID 57818628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 46915384) is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is HMPGPWOVERXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(15)6-16-11(14)17-10/h6,8H,7H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 318.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).