methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine

C18H20ClN5O4 — CID 123258973

IUPACmethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.[13CH3]N[13CH3]
InChIInChI=1S/C16H13ClN4O4.C2H7N/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;1-3-2/h2-7H,8-9H2,1H3;3H,1-2H3/i;1+1,2+1
InChIKeyQIHPREZBPQTVHO-MANFIJLPSA-N
MW407.83 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine

methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine (PubChem CID 123258973) has the molecular formula C18H20ClN5O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine.

Molecular Properties

Compound Namemethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine
PubChem CID123258973
Molecular FormulaC18H20ClN5O4
Molecular Weight407.83 g/mol
Exact Mass407.13
IUPAC Namemethyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.[13CH3]N[13CH3]
InChIInChI=1S/C16H13ClN4O4.C2H7N/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;1-3-2/h2-7H,8-9H2,1H3;3H,1-2H3/i;1+1,2+1
InChIKeyQIHPREZBPQTVHO-MANFIJLPSA-N
XLogP2.43
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine?
The IUPAC name of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine (CID 123258973) is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine.
What is the SMILES notation for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine?
The canonical SMILES for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine is COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.[13CH3]N[13CH3].
What is the InChIKey of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine?
The InChIKey is QIHPREZBPQTVHO-MANFIJLPSA-N. The full InChI is InChI=1S/C16H13ClN4O4.C2H7N/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;1-3-2/h2-7H,8-9H2,1H3;3H,1-2H3/i;1+1,2+1.
What are the key properties of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine?
methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;N-(113C)methyl(113C)methanamine has a molecular weight of 407.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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;N-(113C)methyl(113C)methanamine is sourced from PubChem (CID 123258973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).