methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate

C13H18N4O2 — CID 114214253

IUPACmethyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCCN(CC(C)C#N)c1nc(C)ncc1C(=O)OC
InChIInChI=1S/C13H18N4O2/c1-5-17(8-9(2)6-14)12-11(13(18)19-4)7-15-10(3)16-12/h7,9H,5,8H2,1-4H3
InChIKeyZCFHMIRVVHUDAR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.56
Rot. Bonds5

About methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate

methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate (PubChem CID 114214253) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
PubChem CID114214253
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Namemethyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCCN(CC(C)C#N)c1nc(C)ncc1C(=O)OC
InChIInChI=1S/C13H18N4O2/c1-5-17(8-9(2)6-14)12-11(13(18)19-4)7-15-10(3)16-12/h7,9H,5,8H2,1-4H3
InChIKeyZCFHMIRVVHUDAR-UHFFFAOYSA-N
XLogP1.56
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403889
methyl 4-[cyclopentyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214096
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651
methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575733
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214600
3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420
3-[(5-bromopyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 66343198
3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
CID 107081792
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate (CID 114214253) is methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate is CCN(CC(C)C#N)c1nc(C)ncc1C(=O)OC.
What is the InChIKey of methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate?
The InChIKey is ZCFHMIRVVHUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-5-17(8-9(2)6-14)12-11(13(18)19-4)7-15-10(3)16-12/h7,9H,5,8H2,1-4H3.
What are the key properties of methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate?
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).