tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile

C17H22N6O4 — CID 161091219

IUPACtert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)ncn1.COc1cc(CNC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C11H17N3O3.C6H5N3O/c1-11(2,3)17-10(15)12-6-8-5-9(16-4)14-7-13-8;1-10-6-2-5(3-7)8-4-9-6/h5,7H,6H2,1-4H3,(H,12,15);2,4H,1H3
InChIKeyUHEWYAGJPKCBDY-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile

tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile (PubChem CID 161091219) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Nametert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile
PubChem CID161091219
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Nametert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)ncn1.COc1cc(CNC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C11H17N3O3.C6H5N3O/c1-11(2,3)17-10(15)12-6-8-5-9(16-4)14-7-13-8;1-10-6-2-5(3-7)8-4-9-6/h5,7H,6H2,1-4H3,(H,12,15);2,4H,1H3
InChIKeyUHEWYAGJPKCBDY-UHFFFAOYSA-N
XLogP1.87
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
CID 126980977
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
CID 134192426
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
CID 162065746
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile?
The IUPAC name of tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile (CID 161091219) is tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile.
What is the SMILES notation for tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile?
The canonical SMILES for tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile is COc1cc(C#N)ncn1.COc1cc(CNC(=O)OC(C)(C)C)ncn1.
What is the InChIKey of tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile?
The InChIKey is UHEWYAGJPKCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C6H5N3O/c1-11(2,3)17-10(15)12-6-8-5-9(16-4)14-7-13-8;1-10-6-2-5(3-7)8-4-9-6/h5,7H,6H2,1-4H3,(H,12,15);2,4H,1H3.
What are the key properties of tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile?
tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 161091219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).