tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride

C15H21ClF2N6O2 — CID 162004917

IUPACtert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ncc(F)cn1.Cl.NCc1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2.C5H6FN3.ClH/c1-10(2,3)16-9(15)14-6-8-12-4-7(11)5-13-8;6-4-2-8-5(1-7)9-3-4;/h4-5H,6H2,1-3H3,(H,14,15);2-3H,1,7H2;1H
InChIKeyFWIBLLKVIDYDCC-UHFFFAOYSA-N
MW390.82 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride

tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride (PubChem CID 162004917) has the molecular formula C15H21ClF2N6O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride
PubChem CID162004917
Molecular FormulaC15H21ClF2N6O2
Molecular Weight390.82 g/mol
Exact Mass390.14
IUPAC Nametert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ncc(F)cn1.Cl.NCc1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2.C5H6FN3.ClH/c1-10(2,3)16-9(15)14-6-8-12-4-7(11)5-13-8;6-4-2-8-5(1-7)9-3-4;/h4-5H,6H2,1-3H3,(H,14,15);2-3H,1,7H2;1H
InChIKeyFWIBLLKVIDYDCC-UHFFFAOYSA-N
XLogP2.14
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride (CID 162004917) is tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride is CC(C)(C)OC(=O)NCc1ncc(F)cn1.Cl.NCc1ncc(F)cn1.
What is the InChIKey of tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride?
The InChIKey is FWIBLLKVIDYDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2.C5H6FN3.ClH/c1-10(2,3)16-9(15)14-6-8-12-4-7(11)5-13-8;6-4-2-8-5(1-7)9-3-4;/h4-5H,6H2,1-3H3,(H,14,15);2-3H,1,7H2;1H.
What are the key properties of tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride?
tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride has a molecular weight of 390.82 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 162004917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).