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

C18H20N4O4 — CID 143084002

IUPACethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCC.COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C16H14N4O4.C2H6/c1-24-15(21)9-12-10-18-14(19-7-6-17-16(12)19)8-11-2-4-13(5-3-11)20(22)23;1-2/h2-7,10H,8-9H2,1H3;1-2H3
InChIKeyMVULMOLBLCGSKQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.97
Rot. Bonds5

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

ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 143084002) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
PubChem CID143084002
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCC.COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C16H14N4O4.C2H6/c1-24-15(21)9-12-10-18-14(19-7-6-17-16(12)19)8-11-2-4-13(5-3-11)20(22)23;1-2/h2-7,10H,8-9H2,1H3;1-2H3
InChIKeyMVULMOLBLCGSKQ-UHFFFAOYSA-N
XLogP2.97
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.97
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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Related Compounds

2-(4-Nitrophenyl)imidazo(1,2-a)pyridine
CID 201134
2-(6-Nitro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N,N-dipropyl-acetamide
CID 10833643
2-(8-nitro-2-phenylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 11794170
N,N-dimethyl-4-(6-nitroimidazo[1,2-a]pyridin-2-yl)aniline
CID 17758934
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid ethyl ester
CID 10589885
6-Methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 749917
2-(4-Nitrophenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
CID 50940611
[2-(4-Chloro-phenyl)-6-nitro-imidazo[1,2-a]pyridin-3-yl]-acetic acid butyl ester
CID 10786466
(6-Nitro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid ethyl ester
CID 10853481
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid butyl ester
CID 10567857
1-Cyclododecyl-2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-4-ium perchlorate
CID 50941163
3-(4-Nitrophenyl)imidazo[1,2-a]pyridine
CID 364814

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The IUPAC name of ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 143084002) is ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The canonical SMILES for ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is CC.COC(=O)Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.
What is the InChIKey of ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The InChIKey is MVULMOLBLCGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4.C2H6/c1-24-15(21)9-12-10-18-14(19-7-6-17-16(12)19)8-11-2-4-13(5-3-11)20(22)23;1-2/h2-7,10H,8-9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 356.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 143084002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).