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

C18H19N5O4 — CID 58349341

IUPACmethyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C18H19N5O4/c1-21(2)18-14(11-16(24)27-3)17-19-8-9-22(17)15(20-18)10-12-4-6-13(7-5-12)23(25)26/h4-9H,10-11H2,1-3H3
InChIKeyCBSMTSLOIVDWDH-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.01
Rot. Bonds6

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

methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 58349341) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
PubChem CID58349341
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C18H19N5O4/c1-21(2)18-14(11-16(24)27-3)17-19-8-9-22(17)15(20-18)10-12-4-6-13(7-5-12)23(25)26/h4-9H,10-11H2,1-3H3
InChIKeyCBSMTSLOIVDWDH-UHFFFAOYSA-N
XLogP2.01
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.01
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 methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The IUPAC name of methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 58349341) is methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.
What is the SMILES notation for methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The canonical SMILES for methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is COC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.
What is the InChIKey of methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The InChIKey is CBSMTSLOIVDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-21(2)18-14(11-16(24)27-3)17-19-8-9-22(17)15(20-18)10-12-4-6-13(7-5-12)23(25)26/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 369.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 58349341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).