methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

C16H13ClN4O4 — CID 59380350

IUPACmethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C16H13ClN4O4/c1-25-14(22)9-12-15(17)19-13(20-7-6-18-16(12)20)8-10-2-4-11(5-3-10)21(23)24/h2-7H,8-9H2,1H3
InChIKeyCKISXIKLMIJSIV-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 59380350) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
PubChem CID59380350
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Namemethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C16H13ClN4O4/c1-25-14(22)9-12-15(17)19-13(20-7-6-18-16(12)20)8-10-2-4-11(5-3-10)21(23)24/h2-7H,8-9H2,1H3
InChIKeyCKISXIKLMIJSIV-UHFFFAOYSA-N
XLogP2.60
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.60
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 methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 59380350) is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.
What is the InChIKey of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The InChIKey is CKISXIKLMIJSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-25-14(22)9-12-15(17)19-13(20-7-6-18-16(12)20)8-10-2-4-11(5-3-10)21(23)24/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 360.76 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 59380350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).