ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate

C17H24N2O2 — CID 102972668

IUPACethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C2CC3CCC2C3)ncc1C(=O)OCC
InChIInChI=1S/C17H24N2O2/c1-3-5-15-14(17(20)21-4-2)10-18-16(19-15)13-9-11-6-7-12(13)8-11/h10-13H,3-9H2,1-2H3
InChIKeyPSXVOJCEWNBCKY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate

ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate (PubChem CID 102972668) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate
PubChem CID102972668
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C2CC3CCC2C3)ncc1C(=O)OCC
InChIInChI=1S/C17H24N2O2/c1-3-5-15-14(17(20)21-4-2)10-18-16(19-15)13-9-11-6-7-12(13)8-11/h10-13H,3-9H2,1-2H3
InChIKeyPSXVOJCEWNBCKY-UHFFFAOYSA-N
XLogP3.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
ethyl 2-(4-methylthiomorpholin-3-yl)-4-propylpyrimidine-5-carboxylate
CID 106445642
ethyl 2-[2-(dimethylamino)ethyl]-4-propylpyrimidine-5-carboxylate
CID 102972759
ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
CID 102972679
ethyl 2-(1-methoxy-2-methylpropyl)-4-propylpyrimidine-5-carboxylate
CID 102972651
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-(2-methoxypropyl)-4-propylpyrimidine-5-carboxylate
CID 102972748
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
(1R)-1-[2-(2-bicyclo[2.2.1]heptanyl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431749
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate (CID 102972668) is ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate is CCCc1nc(C2CC3CCC2C3)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate?
The InChIKey is PSXVOJCEWNBCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-5-15-14(17(20)21-4-2)10-18-16(19-15)13-9-11-6-7-12(13)8-11/h10-13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate?
ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).