methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate

C12H16N4O2 — CID 66285395

IUPACmethyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCCN(CCC#N)c1cc(C)nc(C(=O)OC)n1
InChIInChI=1S/C12H16N4O2/c1-4-16(7-5-6-13)10-8-9(2)14-11(15-10)12(17)18-3/h8H,4-5,7H2,1-3H3
InChIKeyMHAPYBVJXJAQCC-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.31
Rot. Bonds5

About methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate

methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate (PubChem CID 66285395) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate
PubChem CID66285395
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCCN(CCC#N)c1cc(C)nc(C(=O)OC)n1
InChIInChI=1S/C12H16N4O2/c1-4-16(7-5-6-13)10-8-9(2)14-11(15-10)12(17)18-3/h8H,4-5,7H2,1-3H3
InChIKeyMHAPYBVJXJAQCC-UHFFFAOYSA-N
XLogP1.31
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-propionic acid methyl ester
CID 2862961
[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-acetic acid ethyl ester
CID 1827932
Methyl 4-methylpyrimidine-2-carboxylate
CID 45082032
[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-acetic acid methyl ester
CID 694914
Methyl 4,6-dimethylpyrimidine-2-carboxylate
CID 12276698
3-[Cyclobutylmethyl-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]propanenitrile
CID 71845599
4-(4,4-Difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid
CID 171824966
N-(4-amino-6-methyl-2-pyrimidyl)-glycine ethyl ester
CID 129717466
2-Ethoxycarbonyl-1,4,6-trimethylpyrimidinium iodide
CID 129796822
Methyl 4-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-2-carboxylate
CID 66285267
Methyl 4-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate
CID 66285822
Methyl 4-methyl-6-(3,3,3-trifluoropropylamino)pyrimidine-2-carboxylate
CID 66286676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate (CID 66285395) is methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate is CCN(CCC#N)c1cc(C)nc(C(=O)OC)n1.
What is the InChIKey of methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate?
The InChIKey is MHAPYBVJXJAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-16(7-5-6-13)10-8-9(2)14-11(15-10)12(17)18-3/h8H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate?
methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyanoethyl(ethyl)amino]-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66285395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).