ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate

C15H21ClN4O5 — CID 87556169

IUPACethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C15H21ClN4O5/c1-3-25-14(21)10(2)9-19(11-4-6-24-7-5-11)13-12(20(22)23)8-17-15(16)18-13/h8,10-11H,3-7,9H2,1-2H3
InChIKeyGLPOKVYIZIFASP-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.22
Rot. Bonds7

About ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate (PubChem CID 87556169) has the molecular formula C15H21ClN4O5 and a molecular weight of 372.81 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
PubChem CID87556169
Molecular FormulaC15H21ClN4O5
Molecular Weight372.81 g/mol
Exact Mass372.12
IUPAC Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C15H21ClN4O5/c1-3-25-14(21)10(2)9-19(11-4-6-24-7-5-11)13-12(20(22)23)8-17-15(16)18-13/h8,10-11H,3-7,9H2,1-2H3
InChIKeyGLPOKVYIZIFASP-UHFFFAOYSA-N
XLogP2.22
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-(oxan-4-yl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate (CID 87556169) is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate is CCOC(=O)C(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate?
The InChIKey is GLPOKVYIZIFASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O5/c1-3-25-14(21)10(2)9-19(11-4-6-24-7-5-11)13-12(20(22)23)8-17-15(16)18-13/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate?
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate has a molecular weight of 372.81 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 87556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).