2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate

C21H28N8O6 — CID 175788857

IUPAC2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
SMILESCOc1nc(N)nc(OC)c1CC#N.COc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CC#N
InChIInChI=1S/C13H18N4O4.C8H10N4O2/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5;1-13-6-5(3-4-9)7(14-2)12-8(10)11-6/h6H2,1-5H3,(H,15,16,17,18);3H2,1-2H3,(H2,10,11,12)
InChIKeySRPPNRRXCAIZFG-UHFFFAOYSA-N
MW488.51 g/mol
LogP2.05
Rot. Bonds7

About 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate

2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate (PubChem CID 175788857) has the molecular formula C21H28N8O6 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
PubChem CID175788857
Molecular FormulaC21H28N8O6
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
SMILESCOc1nc(N)nc(OC)c1CC#N.COc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CC#N
InChIInChI=1S/C13H18N4O4.C8H10N4O2/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5;1-13-6-5(3-4-9)7(14-2)12-8(10)11-6/h6H2,1-5H3,(H,15,16,17,18);3H2,1-2H3,(H2,10,11,12)
InChIKeySRPPNRRXCAIZFG-UHFFFAOYSA-N
XLogP2.05
TPSA200.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
CID 174174238
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate
CID 102366653
3-(2-amino-4,6-dimethoxypyrimidin-5-yl)propanenitrile
CID 164908424
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-(5-ethyl-6-methoxypyrazin-2-yl)carbamate
CID 145226856
tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
tert-butyl N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
CID 141287875
methyl 6-amino-2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 67356334
ethyl 3-[2-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 169148889
tert-butyl N-(6-amino-5-fluoro-2-pyridinyl)carbamate
CID 135132369

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The IUPAC name of 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate (CID 175788857) is 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate.
What is the SMILES notation for 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The canonical SMILES for 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate is COc1nc(N)nc(OC)c1CC#N.COc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CC#N.
What is the InChIKey of 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The InChIKey is SRPPNRRXCAIZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C8H10N4O2/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5;1-13-6-5(3-4-9)7(14-2)12-8(10)11-6/h6H2,1-5H3,(H,15,16,17,18);3H2,1-2H3,(H2,10,11,12).
What are the key properties of 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate has a molecular weight of 488.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate is sourced from PubChem (CID 175788857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).