2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane

C17H17ClN4O4 — CID 143953565

IUPAC2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane
SMILESCC.O=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C15H11ClN4O4.C2H6/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24;1-2/h1-6H,7-8H2,(H,21,22);1-2H3
InChIKeyKIXYQEAWFWWEFH-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.54
Rot. Bonds5

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

2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane (PubChem CID 143953565) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane
PubChem CID143953565
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane
SMILESCC.O=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C15H11ClN4O4.C2H6/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24;1-2/h1-6H,7-8H2,(H,21,22);1-2H3
InChIKeyKIXYQEAWFWWEFH-UHFFFAOYSA-N
XLogP3.54
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6,8-Dichloro-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 25140479
[2-(4-Chloro-phenyl)-6-nitro-imidazo[1,2-a]pyridin-3-yl]-acetic acid butyl ester
CID 10786466
2-[2-(4-Chlorophenyl)-8-nitroimidazo[1,2-a]pyridin-3-yl]acetic Acid
CID 129826611
Ethyl 2-[2-(4-Chlorophenyl)-8-nitroimidazo[1,2-a]pyridin-3-yl]acetate
CID 129826612
2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11540264
2-[7-chloro-5-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11719279
2-[4-Chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetic acid
CID 17960547
2-[4-(2-Ethyl-7-methyl-6-nitro-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]ethyl propionate
CID 21875565
Methyl [4-chloro-2-(4-nitrobenzyl)pyrimidin-5-yl]acetate
CID 57542076
Methyl [5-(4-aminobenzyl)imidazo[1,2-c]pyrimidin-8-yl]acetate
CID 57542079
Methyl [5-(4-nitrobenzyl)imidazo[1,2-c]pyrimidin-8-yl]acetate
CID 57542081
Methyl [7-chloro-5-(4-aminobenzyl)imidazo[1,2-c]pyrimidin-8-yl]acetate
CID 57542082

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane?
The IUPAC name of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane (CID 143953565) is 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane.
What is the SMILES notation for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane?
The canonical SMILES for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane is CC.O=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.
What is the InChIKey of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane?
The InChIKey is KIXYQEAWFWWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4.C2H6/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24;1-2/h1-6H,7-8H2,(H,21,22);1-2H3.
What are the key properties of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane?
2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane has a molecular weight of 376.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;ethane is sourced from PubChem (CID 143953565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).