ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate

C19H21N5O6 — CID 10454504

IUPACethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)CN2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O6/c1-2-30-18(26)15-11-20-19(21-16(25)12-23-6-8-29-9-7-23)22-17(15)13-4-3-5-14(10-13)24(27)28/h3-5,10-11H,2,6-9,12H2,1H3,(H,20,21,22,25)
InChIKeySSDAXSGVJJXAOW-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.50
Rot. Bonds7

About ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate

ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate (PubChem CID 10454504) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate
PubChem CID10454504
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)CN2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O6/c1-2-30-18(26)15-11-20-19(21-16(25)12-23-6-8-29-9-7-23)22-17(15)13-4-3-5-14(10-13)24(27)28/h3-5,10-11H,2,6-9,12H2,1H3,(H,20,21,22,25)
InChIKeySSDAXSGVJJXAOW-UHFFFAOYSA-N
XLogP1.50
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate (CID 10454504) is ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=O)CN2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate?
The InChIKey is SSDAXSGVJJXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-2-30-18(26)15-11-20-19(21-16(25)12-23-6-8-29-9-7-23)22-17(15)13-4-3-5-14(10-13)24(27)28/h3-5,10-11H,2,6-9,12H2,1H3,(H,20,21,22,25).
What are the key properties of ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate?
ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 10454504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).