ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate

C12H13ClF2N4O4 — CID 167462930

IUPACethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13ClF2N4O4/c1-2-23-10(20)12(14,15)6-18(7-3-4-7)9-8(19(21)22)5-16-11(13)17-9/h5,7H,2-4,6H2,1H3
InChIKeyVOAHPOQNXKIOFH-UHFFFAOYSA-N
MW350.71 g/mol
LogP2.21
Rot. Bonds7

About ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate (PubChem CID 167462930) has the molecular formula C12H13ClF2N4O4 and a molecular weight of 350.71 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
PubChem CID167462930
Molecular FormulaC12H13ClF2N4O4
Molecular Weight350.71 g/mol
Exact Mass350.06
IUPAC Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13ClF2N4O4/c1-2-23-10(20)12(14,15)6-18(7-3-4-7)9-8(19(21)22)5-16-11(13)17-9/h5,7H,2-4,6H2,1H3
InChIKeyVOAHPOQNXKIOFH-UHFFFAOYSA-N
XLogP2.21
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate (CID 167462930) is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate?
The InChIKey is VOAHPOQNXKIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N4O4/c1-2-23-10(20)12(14,15)6-18(7-3-4-7)9-8(19(21)22)5-16-11(13)17-9/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate?
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate has a molecular weight of 350.71 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate is sourced from PubChem (CID 167462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).