methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate

C10H14ClN3O3 — CID 89188097

IUPACmethyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate
SMILESCOC(=O)C1=CC(N2CCOCC2)=NC(Cl)N1
InChIInChI=1S/C10H14ClN3O3/c1-16-9(15)7-6-8(13-10(11)12-7)14-2-4-17-5-3-14/h6,10,12H,2-5H2,1H3
InChIKeyDZXYWRUJJIFYOH-UHFFFAOYSA-N
MW259.69 g/mol
LogP-0.10
Rot. Bonds1

About methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate

methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate (PubChem CID 89188097) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate
PubChem CID89188097
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate
SMILESCOC(=O)C1=CC(N2CCOCC2)=NC(Cl)N1
InChIInChI=1S/C10H14ClN3O3/c1-16-9(15)7-6-8(13-10(11)12-7)14-2-4-17-5-3-14/h6,10,12H,2-5H2,1H3
InChIKeyDZXYWRUJJIFYOH-UHFFFAOYSA-N
XLogP-0.10
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate?
The IUPAC name of methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate (CID 89188097) is methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate is COC(=O)C1=CC(N2CCOCC2)=NC(Cl)N1.
What is the InChIKey of methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate?
The InChIKey is DZXYWRUJJIFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-16-9(15)7-6-8(13-10(11)12-7)14-2-4-17-5-3-14/h6,10,12H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate?
methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate has a molecular weight of 259.69 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate is sourced from PubChem (CID 89188097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).