ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate

C19H28N4O2 — CID 157029345

IUPACethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
SMILESCC/C=C\C(=N/CC)c1nc2c(c(N(C)CC(=O)OCC)n1)CCC2
InChIInChI=1S/C19H28N4O2/c1-5-8-11-16(20-6-2)18-21-15-12-9-10-14(15)19(22-18)23(4)13-17(24)25-7-3/h8,11H,5-7,9-10,12-13H2,1-4H3/b11-8-,20-16+
InChIKeyPIEFNRWXWACKGK-JINFKXCHSA-N
MW344.46 g/mol
LogP2.74
Rot. Bonds8

About ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate

ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate (PubChem CID 157029345) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
PubChem CID157029345
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nameethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
SMILESCC/C=C\C(=N/CC)c1nc2c(c(N(C)CC(=O)OCC)n1)CCC2
InChIInChI=1S/C19H28N4O2/c1-5-8-11-16(20-6-2)18-21-15-12-9-10-14(15)19(22-18)23(4)13-17(24)25-7-3/h8,11H,5-7,9-10,12-13H2,1-4H3/b11-8-,20-16+
InChIKeyPIEFNRWXWACKGK-JINFKXCHSA-N
XLogP2.74
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate (CID 157029345) is ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate is CC/C=C\C(=N/CC)c1nc2c(c(N(C)CC(=O)OCC)n1)CCC2.
What is the InChIKey of ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?
The InChIKey is PIEFNRWXWACKGK-JINFKXCHSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-5-8-11-16(20-6-2)18-21-15-12-9-10-14(15)19(22-18)23(4)13-17(24)25-7-3/h8,11H,5-7,9-10,12-13H2,1-4H3/b11-8-,20-16+.
What are the key properties of ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?
ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate has a molecular weight of 344.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 157029345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).